N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

C26H30N4O3S3 — CID 59135704

About N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (PubChem CID 59135704) has the molecular formula C26H30N4O3S3 and a molecular weight of 542.75 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
• PubChem CID: 59135704
• Molecular Formula: C26H30N4O3S3
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
• SMILES: COC[C@@H]1CCCN1Cc1cnc(-c2cc3cccc(N(CC4CC4)S(=O)(=O)c4cccs4)c3[nH]2)s1
• InChI: InChI=1S/C26H30N4O3S3/c1-33-17-20-6-3-11-29(20)16-21-14-27-26(35-21)22-13-19-5-2-7-23(25(19)28-22)30(15-18-9-10-18)36(31,32)24-8-4-12-34-24/h2,4-5,7-8,12-14,18,20,28H,3,6,9-11,15-17H2,1H3/t20-/m0/s1
• InChIKey: ZTDGTEXIWRACIP-FQEVSTJZSA-N
• XLogP: 5.57
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (CID 59135704) is N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is COC[C@@H]1CCCN1Cc1cnc(-c2cc3cccc(N(CC4CC4)S(=O)(=O)c4cccs4)c3[nH]2)s1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?

The InChIKey is ZTDGTEXIWRACIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O3S3/c1-33-17-20-6-3-11-29(20)16-21-14-27-26(35-21)22-13-19-5-2-7-23(25(19)28-22)30(15-18-9-10-18)36(31,32)24-8-4-12-34-24/h2,4-5,7-8,12-14,18,20,28H,3,6,9-11,15-17H2,1H3/t20-/m0/s1.

What are the key properties of N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?

N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide has a molecular weight of 542.75 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 59135704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).