[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate

C35H48ClN5O3S — CID 155445229

IUPAC[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate
SMILESCC(C)(C)CC(C)(C)N(C(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21)C(C)(C)C
InChIInChI=1S/C35H48ClN5O3S/c1-33(2,3)22-35(7,8)41(34(4,5)6)32(43)44-23-40-28-21-27(36)24(19-25(28)20-30(40)42)13-14-38-15-17-39(18-16-38)31-26-11-9-10-12-29(26)45-37-31/h9-12,19,21H,13-18,20,22-23H2,1-8H3
InChIKeyZUTUJGRMDOQJBW-UHFFFAOYSA-N
MW654.32 g/mol
LogP7.61
Rot. Bonds8

About [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate

[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate (PubChem CID 155445229) has the molecular formula C35H48ClN5O3S and a molecular weight of 654.32 g/mol. Its IUPAC name is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate.

Molecular Properties

Compound Name[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate
PubChem CID155445229
Molecular FormulaC35H48ClN5O3S
Molecular Weight654.32 g/mol
Exact Mass653.32
IUPAC Name[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate
SMILESCC(C)(C)CC(C)(C)N(C(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21)C(C)(C)C
InChIInChI=1S/C35H48ClN5O3S/c1-33(2,3)22-35(7,8)41(34(4,5)6)32(43)44-23-40-28-21-27(36)24(19-25(28)20-30(40)42)13-14-38-15-17-39(18-16-38)31-26-11-9-10-12-29(26)45-37-31/h9-12,19,21H,13-18,20,22-23H2,1-8H3
InChIKeyZUTUJGRMDOQJBW-UHFFFAOYSA-N
XLogP7.61
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.32
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?
The IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate (CID 155445229) is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate.
What is the SMILES notation for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?
The canonical SMILES for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate is CC(C)(C)CC(C)(C)N(C(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21)C(C)(C)C.
What is the InChIKey of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?
The InChIKey is ZUTUJGRMDOQJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN5O3S/c1-33(2,3)22-35(7,8)41(34(4,5)6)32(43)44-23-40-28-21-27(36)24(19-25(28)20-30(40)42)13-14-38-15-17-39(18-16-38)31-26-11-9-10-12-29(26)45-37-31/h9-12,19,21H,13-18,20,22-23H2,1-8H3.
What are the key properties of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?
[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate has a molecular weight of 654.32 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate is sourced from PubChem (CID 155445229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).