4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide

C18H20N4OS — CID 122145471

IUPAC4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C18H20N4OS/c1-13-15(12-22-5-7-24-8-6-22)3-2-4-16(13)21-18(23)17-9-14(10-19)11-20-17/h2-4,9,11,20H,5-8,12H2,1H3,(H,21,23)
InChIKeyKXBJADFXHNFPTO-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.00
Rot. Bonds4

About 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 122145471) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID122145471
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C18H20N4OS/c1-13-15(12-22-5-7-24-8-6-22)3-2-4-16(13)21-18(23)17-9-14(10-19)11-20-17/h2-4,9,11,20H,5-8,12H2,1H3,(H,21,23)
InChIKeyKXBJADFXHNFPTO-UHFFFAOYSA-N
XLogP3.00
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
4-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]thiophene-3-carboxamide
CID 122146673
2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 49008360
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
4-methoxy-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 119870105
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]morpholine-2-carboxamide
CID 119870111
4-(methoxymethyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 120645765
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 49008666
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 49065284
1-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119870109

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 122145471) is 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide is Cc1c(CN2CCSCC2)cccc1NC(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KXBJADFXHNFPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-13-15(12-22-5-7-24-8-6-22)3-2-4-16(13)21-18(23)17-9-14(10-19)11-20-17/h2-4,9,11,20H,5-8,12H2,1H3,(H,21,23).
What are the key properties of 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 122145471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).