N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

C25H29N5O3S3 — CID 59135782

IUPACN-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1ccc(C)c2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H29N5O3S3/c1-4-30(36(32,33)23-6-5-13-34-23)22-8-7-17(2)20-14-21(27-24(20)22)25-26-15-19(35-25)16-28-9-11-29(12-10-28)18(3)31/h5-8,13-15,27H,4,9-12,16H2,1-3H3
InChIKeyKPPGVGJDRRSPIB-UHFFFAOYSA-N
MW543.74 g/mol
LogP4.54
Rot. Bonds7

About N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (PubChem CID 59135782) has the molecular formula C25H29N5O3S3 and a molecular weight of 543.74 g/mol. Its IUPAC name is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
PubChem CID59135782
Molecular FormulaC25H29N5O3S3
Molecular Weight543.74 g/mol
Exact Mass543.14
IUPAC NameN-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1ccc(C)c2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H29N5O3S3/c1-4-30(36(32,33)23-6-5-13-34-23)22-8-7-17(2)20-14-21(27-24(20)22)25-26-15-19(35-25)16-28-9-11-29(12-10-28)18(3)31/h5-8,13-15,27H,4,9-12,16H2,1-3H3
InChIKeyKPPGVGJDRRSPIB-UHFFFAOYSA-N
XLogP4.54
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.74
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
CID 59135733
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
CID 67487249
ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
CID 59136135
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 57476070
N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 67487516
N-ethyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135728
N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 87460712
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
CID 158461660
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 59136133
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (CID 59135782) is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is CCN(c1ccc(C)c2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The InChIKey is KPPGVGJDRRSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S3/c1-4-30(36(32,33)23-6-5-13-34-23)22-8-7-17(2)20-14-21(27-24(20)22)25-26-15-19(35-25)16-28-9-11-29(12-10-28)18(3)31/h5-8,13-15,27H,4,9-12,16H2,1-3H3.
What are the key properties of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide has a molecular weight of 543.74 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 59135782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).