[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H28N6OS — CID 2038463

IUPAC[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)CC1
InChIInChI=1S/C21H28N6OS/c1-21(2,3)13-5-6-14-15(11-13)29-19-16(14)18-23-17(24-27(18)12-22-19)20(28)26-9-7-25(4)8-10-26/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyWMRMCSCVOZUTMG-ZDUSSCGKSA-N
MW412.56 g/mol
LogP2.88
Rot. Bonds1

About [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone

[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2038463) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2038463
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)CC1
InChIInChI=1S/C21H28N6OS/c1-21(2,3)13-5-6-14-15(11-13)29-19-16(14)18-23-17(24-27(18)12-22-19)20(28)26-9-7-25(4)8-10-26/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyWMRMCSCVOZUTMG-ZDUSSCGKSA-N
XLogP2.88
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4895975
(13S)-13-tert-butyl-N-(2-morpholin-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2028040
13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4973233
13-tert-butyl-N,N-bis(2-methoxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4898747
[(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2033841
13-tert-butyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3318317
13-tert-butyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022061
13-tert-butyl-4-(4-chloro-1-ethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573531
(13R)-13-tert-butyl-4-[(4-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2002516
13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573559
(13R)-13-tert-butyl-4-[(2-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2026256
(13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 40906600

Frequently Asked Questions

What is the IUPAC name of [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 2038463) is [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)CC1.
What is the InChIKey of [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WMRMCSCVOZUTMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-21(2,3)13-5-6-14-15(11-13)29-19-16(14)18-23-17(24-27(18)12-22-19)20(28)26-9-7-25(4)8-10-26/h12-13H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone?
[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2038463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).