(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

C22H30N6OS — CID 4895975

IUPAC(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
SMILESCCN1CCN(C(=O)c2nc3c4c5c(sc4ncn3n2)CC(C(C)(C)C)CC5)CC1
InChIInChI=1S/C22H30N6OS/c1-5-26-8-10-27(11-9-26)21(29)18-24-19-17-15-7-6-14(22(2,3)4)12-16(15)30-20(17)23-13-28(19)25-18/h13-14H,5-12H2,1-4H3
InChIKeyCYRAJJNRDUGIJB-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.27
Rot. Bonds2

About (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

(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 (PubChem CID 4895975) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID4895975
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name(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
SMILESCCN1CCN(C(=O)c2nc3c4c5c(sc4ncn3n2)CC(C(C)(C)C)CC5)CC1
InChIInChI=1S/C22H30N6OS/c1-5-26-8-10-27(11-9-26)21(29)18-24-19-17-15-7-6-14(22(2,3)4)12-16(15)30-20(17)23-13-28(19)25-18/h13-14H,5-12H2,1-4H3
InChIKeyCYRAJJNRDUGIJB-UHFFFAOYSA-N
XLogP3.27
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

[(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
(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-(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
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
(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
(2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
CID 1404426
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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)c2nc3c4c5c(sc4ncn3n2)CC(C(C)(C)C)CC5)CC1.
What is the InChIKey of (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?
The InChIKey is CYRAJJNRDUGIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-5-26-8-10-27(11-9-26)21(29)18-24-19-17-15-7-6-14(22(2,3)4)12-16(15)30-20(17)23-13-28(19)25-18/h13-14H,5-12H2,1-4H3.
What are the key properties of (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?
(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 has a molecular weight of 426.59 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 4895975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).