N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

C29H36N4O2S3 — CID 59135888

IUPACN-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESCC(C)(C)C1CCN(Cc2cnc(-c3cc4cccc(N(CC5CC5)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C29H36N4O2S3/c1-29(2,3)22-11-13-32(14-12-22)19-23-17-30-28(37-23)24-16-21-6-4-7-25(27(21)31-24)33(18-20-9-10-20)38(34,35)26-8-5-15-36-26/h4-8,15-17,20,22,31H,9-14,18-19H2,1-3H3
InChIKeyUKTHSMWVADNLRW-UHFFFAOYSA-N
MW568.83 g/mol
LogP7.22
Rot. Bonds8

About N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (PubChem CID 59135888) has the molecular formula C29H36N4O2S3 and a molecular weight of 568.83 g/mol. Its IUPAC name is N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
PubChem CID59135888
Molecular FormulaC29H36N4O2S3
Molecular Weight568.83 g/mol
Exact Mass568.20
IUPAC NameN-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESCC(C)(C)C1CCN(Cc2cnc(-c3cc4cccc(N(CC5CC5)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C29H36N4O2S3/c1-29(2,3)22-11-13-32(14-12-22)19-23-17-30-28(37-23)24-16-21-6-4-7-25(27(21)31-24)33(18-20-9-10-20)38(34,35)26-8-5-15-36-26/h4-8,15-17,20,22,31H,9-14,18-19H2,1-3H3
InChIKeyUKTHSMWVADNLRW-UHFFFAOYSA-N
XLogP7.22
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.83
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (CID 59135888) is N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is CC(C)(C)C1CCN(Cc2cnc(-c3cc4cccc(N(CC5CC5)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1.
What is the InChIKey of N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The InChIKey is UKTHSMWVADNLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S3/c1-29(2,3)22-11-13-32(14-12-22)19-23-17-30-28(37-23)24-16-21-6-4-7-25(27(21)31-24)33(18-20-9-10-20)38(34,35)26-8-5-15-36-26/h4-8,15-17,20,22,31H,9-14,18-19H2,1-3H3.
What are the key properties of N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide has a molecular weight of 568.83 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 59135888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).