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

C27H31N5O3S3 — CID 59136075

IUPACN-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)N5CCCC5)C4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C27H31N5O3S3/c1-30(38(34,35)24-10-6-14-36-24)23-9-4-7-19-15-22(29-25(19)23)26-28-16-21(37-26)18-31-11-5-8-20(17-31)27(33)32-12-2-3-13-32/h4,6-7,9-10,14-16,20,29H,2-3,5,8,11-13,17-18H2,1H3
InChIKeyAKIUHZKUYHNFTA-UHFFFAOYSA-N
MW569.78 g/mol
LogP5.01
Rot. Bonds7

About 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

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 (PubChem CID 59136075) has the molecular formula C27H31N5O3S3 and a molecular weight of 569.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
PubChem CID59136075
Molecular FormulaC27H31N5O3S3
Molecular Weight569.78 g/mol
Exact Mass569.16
IUPAC NameN-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)N5CCCC5)C4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C27H31N5O3S3/c1-30(38(34,35)24-10-6-14-36-24)23-9-4-7-19-15-22(29-25(19)23)26-28-16-21(37-26)18-31-11-5-8-20(17-31)27(33)32-12-2-3-13-32/h4,6-7,9-10,14-16,20,29H,2-3,5,8,11-13,17-18H2,1H3
InChIKeyAKIUHZKUYHNFTA-UHFFFAOYSA-N
XLogP5.01
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)N5CCCC5)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of 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?
The InChIKey is AKIUHZKUYHNFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S3/c1-30(38(34,35)24-10-6-14-36-24)23-9-4-7-19-15-22(29-25(19)23)26-28-16-21(37-26)18-31-11-5-8-20(17-31)27(33)32-12-2-3-13-32/h4,6-7,9-10,14-16,20,29H,2-3,5,8,11-13,17-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 569.78 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59136075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).