2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C22H20ClN5O2S — CID 16897543

IUPAC2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H20ClN5O2S/c1-13-19(20(29)24-10-9-14-12-25-18-8-3-2-7-17(14)18)31-22(26-13)28-21(30)27-16-6-4-5-15(23)11-16/h2-8,11-12,25H,9-10H2,1H3,(H,24,29)(H2,26,27,28,30)
InChIKeyDHAWVUOZCMEWLU-UHFFFAOYSA-N
MW453.96 g/mol
LogP5.20
Rot. Bonds6

About 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 16897543) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID16897543
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H20ClN5O2S/c1-13-19(20(29)24-10-9-14-12-25-18-8-3-2-7-17(14)18)31-22(26-13)28-21(30)27-16-6-4-5-15(23)11-16/h2-8,11-12,25H,9-10H2,1H3,(H,24,29)(H2,26,27,28,30)
InChIKeyDHAWVUOZCMEWLU-UHFFFAOYSA-N
XLogP5.20
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.96
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 9453799
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16839644
2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 16897453
2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897465
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
N-[(4-chlorophenyl)methyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897163
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxamide
CID 66832036
1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108885678
2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 16813547
6-chloro-N-[2-(1H-indol-3-yl)ethyl]-2-methylquinoline-3-carboxamide
CID 41359467
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897032
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897177

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 16897543) is 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DHAWVUOZCMEWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-13-19(20(29)24-10-9-14-12-25-18-8-3-2-7-17(14)18)31-22(26-13)28-21(30)27-16-6-4-5-15(23)11-16/h2-8,11-12,25H,9-10H2,1H3,(H,24,29)(H2,26,27,28,30).
What are the key properties of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 453.96 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16897543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).