4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C17H20ClN5S2 — CID 167121508

IUPAC4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1CC1NC(CCl)=CS1
InChIInChI=1S/C17H20ClN5S2/c1-2-3-4-12-22-14-15(16-11(5-6-24-16)21-17(14)19)23(12)8-13-20-10(7-18)9-25-13/h5-6,9,13,20H,2-4,7-8H2,1H3,(H2,19,21)
InChIKeySAEPBLZBYBNJGX-UHFFFAOYSA-N
MW393.97 g/mol
LogP4.31
Rot. Bonds6

About 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 167121508) has the molecular formula C17H20ClN5S2 and a molecular weight of 393.97 g/mol. Its IUPAC name is 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID167121508
Molecular FormulaC17H20ClN5S2
Molecular Weight393.97 g/mol
Exact Mass393.08
IUPAC Name4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1CC1NC(CCl)=CS1
InChIInChI=1S/C17H20ClN5S2/c1-2-3-4-12-22-14-15(16-11(5-6-24-16)21-17(14)19)23(12)8-13-20-10(7-18)9-25-13/h5-6,9,13,20H,2-4,7-8H2,1H3,(H2,19,21)
InChIKeySAEPBLZBYBNJGX-UHFFFAOYSA-N
XLogP4.31
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Related Compounds

4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524735
benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate
CID 168966210
4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524842
4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966275
tert-butyl 4-[[2-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 171431695
3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524719
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966240
tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
CID 168966274
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
2-butyl-1-[(4Z)-4-methoxyiminobutyl]imidazo[4,5-c]quinolin-4-amine
CID 87867716
3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropane-1-thiol
CID 166933556

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 167121508) is 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3ccsc3c2n1CC1NC(CCl)=CS1.
What is the InChIKey of 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is SAEPBLZBYBNJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5S2/c1-2-3-4-12-22-14-15(16-11(5-6-24-16)21-17(14)19)23(12)8-13-20-10(7-18)9-25-13/h5-6,9,13,20H,2-4,7-8H2,1H3,(H2,19,21).
What are the key properties of 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 393.97 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 167121508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).