N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

C25H32N4O2S3 — CID 70860875

IUPACN-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1cccc2c1NC(c1ncc(CN(CC(C)C)C3CC3)s1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H32N4O2S3/c1-4-29(34(30,31)23-9-6-12-32-23)22-8-5-7-18-13-21(27-24(18)22)25-26-14-20(33-25)16-28(15-17(2)3)19-10-11-19/h5-9,12,14,17,19,21,27H,4,10-11,13,15-16H2,1-3H3
InChIKeyRXBFGPGXURCAAS-UHFFFAOYSA-N
MW516.76 g/mol
LogP5.75
Rot. Bonds10

About N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (PubChem CID 70860875) has the molecular formula C25H32N4O2S3 and a molecular weight of 516.76 g/mol. Its IUPAC name is N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
PubChem CID70860875
Molecular FormulaC25H32N4O2S3
Molecular Weight516.76 g/mol
Exact Mass516.17
IUPAC NameN-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1cccc2c1NC(c1ncc(CN(CC(C)C)C3CC3)s1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H32N4O2S3/c1-4-29(34(30,31)23-9-6-12-32-23)22-8-5-7-18-13-21(27-24(18)22)25-26-14-20(33-25)16-28(15-17(2)3)19-10-11-19/h5-9,12,14,17,19,21,27H,4,10-11,13,15-16H2,1-3H3
InChIKeyRXBFGPGXURCAAS-UHFFFAOYSA-N
XLogP5.75
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (CID 70860875) is N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is CCN(c1cccc2c1NC(c1ncc(CN(CC(C)C)C3CC3)s1)C2)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The InChIKey is RXBFGPGXURCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S3/c1-4-29(34(30,31)23-9-6-12-32-23)22-8-5-7-18-13-21(27-24(18)22)25-26-14-20(33-25)16-28(15-17(2)3)19-10-11-19/h5-9,12,14,17,19,21,27H,4,10-11,13,15-16H2,1-3H3.
What are the key properties of N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide has a molecular weight of 516.76 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[cyclopropyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 70860875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).