N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide

C21H23N3OS2 — CID 93479786

IUPACN-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@H](c2cccnc2)N2CCCC2)c1C
InChIInChI=1S/C21H23N3OS2/c1-14-15(2)27-21(23-20(25)17-8-6-12-26-17)18(14)19(24-10-3-4-11-24)16-7-5-9-22-13-16/h5-9,12-13,19H,3-4,10-11H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyUTAMEGKHYGZRAE-IBGZPJMESA-N
MW397.57 g/mol
LogP5.26
Rot. Bonds5

About N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide

N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide (PubChem CID 93479786) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
PubChem CID93479786
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@H](c2cccnc2)N2CCCC2)c1C
InChIInChI=1S/C21H23N3OS2/c1-14-15(2)27-21(23-20(25)17-8-6-12-26-17)18(14)19(24-10-3-4-11-24)16-7-5-9-22-13-16/h5-9,12-13,19H,3-4,10-11H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyUTAMEGKHYGZRAE-IBGZPJMESA-N
XLogP5.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,5-dimethyl-3-[(R)-piperidin-1-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93478961
N-[3-[(R)-(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479779
N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479773
N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479061
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478968
ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 93479751
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479696
N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-3-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 3856176
N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740443
N-[3-[(R)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478969

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide (CID 93479786) is N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide is Cc1sc(NC(=O)c2cccs2)c([C@H](c2cccnc2)N2CCCC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is UTAMEGKHYGZRAE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-14-15(2)27-21(23-20(25)17-8-6-12-26-17)18(14)19(24-10-3-4-11-24)16-7-5-9-22-13-16/h5-9,12-13,19H,3-4,10-11H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 397.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 93479786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).