3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine

C24H22N6S2 — CID 177092978

IUPAC3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine
SMILESCc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=N[C@@H](Cc1nccs1)c1nnc(C)n1-2
InChIInChI=1S/C24H22N6S2/c1-14-15(2)32-24-21(14)22(18-8-6-17(7-9-18)5-4-10-25)27-19(13-20-26-11-12-31-20)23-29-28-16(3)30(23)24/h6-9,11-12,19H,10,13,25H2,1-3H3/t19-/m0/s1
InChIKeyAXQNQORJVMOJIO-IBGZPJMESA-N
MW458.62 g/mol
LogP4.16
Rot. Bonds3

About 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine

3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine (PubChem CID 177092978) has the molecular formula C24H22N6S2 and a molecular weight of 458.62 g/mol. Its IUPAC name is 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine
PubChem CID177092978
Molecular FormulaC24H22N6S2
Molecular Weight458.62 g/mol
Exact Mass458.13
IUPAC Name3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine
SMILESCc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=N[C@@H](Cc1nccs1)c1nnc(C)n1-2
InChIInChI=1S/C24H22N6S2/c1-14-15(2)32-24-21(14)22(18-8-6-17(7-9-18)5-4-10-25)27-19(13-20-26-11-12-31-20)23-29-28-16(3)30(23)24/h6-9,11-12,19H,10,13,25H2,1-3H3/t19-/m0/s1
InChIKeyAXQNQORJVMOJIO-IBGZPJMESA-N
XLogP4.16
TPSA81.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine with MolForge

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Related Compounds

2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 166652772
2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 177092957
N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 176728111
2-[(9R)-4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 146450787
N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride
CID 176728039
tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479085
methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]prop-1-ynyl]benzoate;hydrochloride
CID 169003561
tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479250
tert-butyl 2-[7-[4-(4-aminobut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[7-[4-(3-aminoprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 160949789
tert-butyl 2-[(9S)-7-[4-(3-acetamidoprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146478897
(E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine
CID 177093035
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine (CID 177092978) is 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine is Cc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=N[C@@H](Cc1nccs1)c1nnc(C)n1-2.
What is the InChIKey of 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine?
The InChIKey is AXQNQORJVMOJIO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N6S2/c1-14-15(2)32-24-21(14)22(18-8-6-17(7-9-18)5-4-10-25)27-19(13-20-26-11-12-31-20)23-29-28-16(3)30(23)24/h6-9,11-12,19H,10,13,25H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine?
3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine has a molecular weight of 458.62 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 177092978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).