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

C28H33N5O3S3 — CID 59135728

IUPACN-ethyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)N5CCCC5)C4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H33N5O3S3/c1-2-33(39(35,36)25-11-7-15-37-25)24-10-5-8-20-16-23(30-26(20)24)27-29-17-22(38-27)19-31-12-6-9-21(18-31)28(34)32-13-3-4-14-32/h5,7-8,10-11,15-17,21,30H,2-4,6,9,12-14,18-19H2,1H3
InChIKeyKKARIWBZZQWFAU-UHFFFAOYSA-N
MW583.81 g/mol
LogP5.40
Rot. Bonds8

About 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

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 (PubChem CID 59135728) has the molecular formula C28H33N5O3S3 and a molecular weight of 583.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
PubChem CID59135728
Molecular FormulaC28H33N5O3S3
Molecular Weight583.81 g/mol
Exact Mass583.17
IUPAC NameN-ethyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)N5CCCC5)C4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H33N5O3S3/c1-2-33(39(35,36)25-11-7-15-37-25)24-10-5-8-20-16-23(30-26(20)24)27-29-17-22(38-27)19-31-12-6-9-21(18-31)28(34)32-13-3-4-14-32/h5,7-8,10-11,15-17,21,30H,2-4,6,9,12-14,18-19H2,1H3
InChIKeyKKARIWBZZQWFAU-UHFFFAOYSA-N
XLogP5.40
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)N5CCCC5)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of 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?
The InChIKey is KKARIWBZZQWFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S3/c1-2-33(39(35,36)25-11-7-15-37-25)24-10-5-8-20-16-23(30-26(20)24)27-29-17-22(38-27)19-31-12-6-9-21(18-31)28(34)32-13-3-4-14-32/h5,7-8,10-11,15-17,21,30H,2-4,6,9,12-14,18-19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 583.81 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59135728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).