2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide

C20H20ClN5O2S — CID 86935950

IUPAC2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CNC(=O)NCc1ccc(Cl)cc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H20ClN5O2S/c1-13(19-26-17(12-29-19)15-6-8-22-9-7-15)25-18(27)11-24-20(28)23-10-14-2-4-16(21)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H2,23,24,28)
InChIKeyCEFZMNSJZVUDLK-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.54
Rot. Bonds7

About 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide

2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide (PubChem CID 86935950) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
PubChem CID86935950
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CNC(=O)NCc1ccc(Cl)cc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H20ClN5O2S/c1-13(19-26-17(12-29-19)15-6-8-22-9-7-15)25-18(27)11-24-20(28)23-10-14-2-4-16(21)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H2,23,24,28)
InChIKeyCEFZMNSJZVUDLK-UHFFFAOYSA-N
XLogP3.54
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide with MolForge

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Related Compounds

1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
1-[(4-chlorophenyl)methyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080343
2-(3-methylbutylsulfanyl)-N-[(1R)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337620
2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337619
1-[(4-methylphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405083
4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
CID 86933082
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chlorobenzamide
CID 108762417
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 42568023
2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 86933073
2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86933068
1-[(4-chlorophenyl)methyl]-3-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]urea
CID 90555219
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 24609586

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide (CID 86935950) is 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide is CC(NC(=O)CNC(=O)NCc1ccc(Cl)cc1)c1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The InChIKey is CEFZMNSJZVUDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-13(19-26-17(12-29-19)15-6-8-22-9-7-15)25-18(27)11-24-20(28)23-10-14-2-4-16(21)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H2,23,24,28).
What are the key properties of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide has a molecular weight of 429.93 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 86935950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).