3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide

C23H24N4O2S2 — CID 46512844

IUPAC3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(CSc2ccc(C(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)cc2)cs1
InChIInChI=1S/C23H24N4O2S2/c1-15-25-18(13-30-15)14-31-19-7-4-16(5-8-19)23(29)26-20-12-17(22(24)28)6-9-21(20)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,24,28)(H,26,29)
InChIKeyKYWVJPNQBLAEIX-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.70
Rot. Bonds7

About 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46512844) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID46512844
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(CSc2ccc(C(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)cc2)cs1
InChIInChI=1S/C23H24N4O2S2/c1-15-25-18(13-30-15)14-31-19-7-4-16(5-8-19)23(29)26-20-12-17(22(24)28)6-9-21(20)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,24,28)(H,26,29)
InChIKeyKYWVJPNQBLAEIX-UHFFFAOYSA-N
XLogP4.70
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614229
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 35410995
N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46467205
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
CID 24675985
3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47075949
N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512490
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55890708
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide
CID 167978877
N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119570008
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 24675937

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 46512844) is 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide is Cc1nc(CSc2ccc(C(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)cc2)cs1.
What is the InChIKey of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KYWVJPNQBLAEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-15-25-18(13-30-15)14-31-19-7-4-16(5-8-19)23(29)26-20-12-17(22(24)28)6-9-21(20)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,24,28)(H,26,29).
What are the key properties of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 452.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46512844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).