N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

C22H23N5O3S3 — CID 59135879

IUPACN-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESN#CCN(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H23N5O3S3/c23-6-7-27(33(28,29)20-5-2-12-31-20)19-4-1-3-16-13-18(25-21(16)19)22-24-14-17(32-22)15-26-8-10-30-11-9-26/h1-5,12-13,17,25H,7-11,14-15H2
InChIKeyQAERGRDYDMUOMX-UHFFFAOYSA-N
MW501.66 g/mol
LogP3.14
Rot. Bonds7

About N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (PubChem CID 59135879) has the molecular formula C22H23N5O3S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
PubChem CID59135879
Molecular FormulaC22H23N5O3S3
Molecular Weight501.66 g/mol
Exact Mass501.10
IUPAC NameN-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESN#CCN(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H23N5O3S3/c23-6-7-27(33(28,29)20-5-2-12-31-20)19-4-1-3-16-13-18(25-21(16)19)22-24-14-17(32-22)15-26-8-10-30-11-9-26/h1-5,12-13,17,25H,7-11,14-15H2
InChIKeyQAERGRDYDMUOMX-UHFFFAOYSA-N
XLogP3.14
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The IUPAC name of N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (CID 59135879) is N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is N#CCN(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The InChIKey is QAERGRDYDMUOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S3/c23-6-7-27(33(28,29)20-5-2-12-31-20)19-4-1-3-16-13-18(25-21(16)19)22-24-14-17(32-22)15-26-8-10-30-11-9-26/h1-5,12-13,17,25H,7-11,14-15H2.
What are the key properties of N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide has a molecular weight of 501.66 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 59135879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).