2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C21H22ClN5O2S — CID 1200433

IUPAC2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCc2cccnc2)cs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O2S/c1-14(2)27(21(29)25-17-7-3-6-16(22)9-17)12-19-26-18(13-30-19)20(28)24-11-15-5-4-8-23-10-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyMIXMVXNNKUZPLD-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.56
Rot. Bonds7

About 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1200433) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID1200433
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCc2cccnc2)cs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O2S/c1-14(2)27(21(29)25-17-7-3-6-16(22)9-17)12-19-26-18(13-30-19)20(28)24-11-15-5-4-8-23-10-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyMIXMVXNNKUZPLD-UHFFFAOYSA-N
XLogP4.56
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4040671
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441
2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199695
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 110694215
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 1199589
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417946
3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1200426
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 1200433) is 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is CC(C)N(Cc1nc(C(=O)NCc2cccnc2)cs1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MIXMVXNNKUZPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-14(2)27(21(29)25-17-7-3-6-16(22)9-17)12-19-26-18(13-30-19)20(28)24-11-15-5-4-8-23-10-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1200433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).