[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate

C25H29N5O4S3 — CID 57476121

IUPAC[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
SMILESCCCC(=O)ON1CCN(Cc2cnc(-c3cc4cccc(N(C)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C25H29N5O4S3/c1-3-6-22(31)34-30-12-10-29(11-13-30)17-19-16-26-25(36-19)20-15-18-7-4-8-21(24(18)27-20)28(2)37(32,33)23-9-5-14-35-23/h4-5,7-9,14-16,27H,3,6,10-13,17H2,1-2H3
InChIKeyPOJWSQKGJZXKJH-UHFFFAOYSA-N
MW559.74 g/mol
LogP4.55
Rot. Bonds9

About [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate

[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate (PubChem CID 57476121) has the molecular formula C25H29N5O4S3 and a molecular weight of 559.74 g/mol. Its IUPAC name is [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate.

Molecular Properties

Compound Name[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
PubChem CID57476121
Molecular FormulaC25H29N5O4S3
Molecular Weight559.74 g/mol
Exact Mass559.14
IUPAC Name[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
SMILESCCCC(=O)ON1CCN(Cc2cnc(-c3cc4cccc(N(C)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C25H29N5O4S3/c1-3-6-22(31)34-30-12-10-29(11-13-30)17-19-16-26-25(36-19)20-15-18-7-4-8-21(24(18)27-20)28(2)37(32,33)23-9-5-14-35-23/h4-5,7-9,14-16,27H,3,6,10-13,17H2,1-2H3
InChIKeyPOJWSQKGJZXKJH-UHFFFAOYSA-N
XLogP4.55
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate with MolForge

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Related Compounds

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-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
CID 67487249
N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 59136133
N-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59136075
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
ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
CID 59136135
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
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
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
methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 159081809
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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate?
The IUPAC name of [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate (CID 57476121) is [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate.
What is the SMILES notation for [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate?
The canonical SMILES for [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate is CCCC(=O)ON1CCN(Cc2cnc(-c3cc4cccc(N(C)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1.
What is the InChIKey of [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate?
The InChIKey is POJWSQKGJZXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S3/c1-3-6-22(31)34-30-12-10-29(11-13-30)17-19-16-26-25(36-19)20-15-18-7-4-8-21(24(18)27-20)28(2)37(32,33)23-9-5-14-35-23/h4-5,7-9,14-16,27H,3,6,10-13,17H2,1-2H3.
What are the key properties of [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate?
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate has a molecular weight of 559.74 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate is sourced from PubChem (CID 57476121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).