N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide

C22H26N4O2S3 — CID 163707494

IUPACN,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide
SMILESCC1C=C(S(=O)(=O)N(C)c2cccc3cc(-c4ncc(CN5CCCC5)s4)[nH]c23)SC1
InChIInChI=1S/C22H26N4O2S3/c1-15-10-20(29-14-15)31(27,28)25(2)19-7-5-6-16-11-18(24-21(16)19)22-23-12-17(30-22)13-26-8-3-4-9-26/h5-7,10-12,15,24H,3-4,8-9,13-14H2,1-2H3
InChIKeyKGIBXJXRRKKTTM-UHFFFAOYSA-N
MW474.68 g/mol
LogP4.88
Rot. Bonds6

About N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide

N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide (PubChem CID 163707494) has the molecular formula C22H26N4O2S3 and a molecular weight of 474.68 g/mol. Its IUPAC name is N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide.

Molecular Properties

Compound NameN,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide
PubChem CID163707494
Molecular FormulaC22H26N4O2S3
Molecular Weight474.68 g/mol
Exact Mass474.12
IUPAC NameN,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide
SMILESCC1C=C(S(=O)(=O)N(C)c2cccc3cc(-c4ncc(CN5CCCC5)s4)[nH]c23)SC1
InChIInChI=1S/C22H26N4O2S3/c1-15-10-20(29-14-15)31(27,28)25(2)19-7-5-6-16-11-18(24-21(16)19)22-23-12-17(30-22)13-26-8-3-4-9-26/h5-7,10-12,15,24H,3-4,8-9,13-14H2,1-2H3
InChIKeyKGIBXJXRRKKTTM-UHFFFAOYSA-N
XLogP4.88
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(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
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121
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
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-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135728
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-propan-2-yl-N-[2-[5-[(3-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135996
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-(2-ethoxyethyl)-N-[2-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 67490133
N,N-dimethyl-2-[4-[[2-[7-(propan-2-ylamino)-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 67766163

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide?
The IUPAC name of N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide (CID 163707494) is N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide.
What is the SMILES notation for N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide?
The canonical SMILES for N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide is CC1C=C(S(=O)(=O)N(C)c2cccc3cc(-c4ncc(CN5CCCC5)s4)[nH]c23)SC1.
What is the InChIKey of N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide?
The InChIKey is KGIBXJXRRKKTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S3/c1-15-10-20(29-14-15)31(27,28)25(2)19-7-5-6-16-11-18(24-21(16)19)22-23-12-17(30-22)13-26-8-3-4-9-26/h5-7,10-12,15,24H,3-4,8-9,13-14H2,1-2H3.
What are the key properties of N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide?
N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide has a molecular weight of 474.68 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide is sourced from PubChem (CID 163707494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).