1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea

C22H21ClN4O2S — CID 27454013

IUPAC1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(CCC(=O)N2CCCc3ccccc32)cs1
InChIInChI=1S/C22H21ClN4O2S/c23-16-7-3-8-17(13-16)24-21(29)26-22-25-18(14-30-22)10-11-20(28)27-12-4-6-15-5-1-2-9-19(15)27/h1-3,5,7-9,13-14H,4,6,10-12H2,(H2,24,25,26,29)
InChIKeyMJYNNTQBFMPYKD-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.35
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea

1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea (PubChem CID 27454013) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea
PubChem CID27454013
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(CCC(=O)N2CCCc3ccccc32)cs1
InChIInChI=1S/C22H21ClN4O2S/c23-16-7-3-8-17(13-16)24-21(29)26-22-25-18(14-30-22)10-11-20(28)27-12-4-6-15-5-1-2-9-19(15)27/h1-3,5,7-9,13-14H,4,6,10-12H2,(H2,24,25,26,29)
InChIKeyMJYNNTQBFMPYKD-UHFFFAOYSA-N
XLogP5.35
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea
CID 27453895
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)propanamide
CID 27453922
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(3-methylphenyl)propanamide
CID 27454022
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 27377304
N-(3-bromophenyl)-3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27454039
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 27377318
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)propanamide
CID 27454132
N-(3-chloro-4-fluorophenyl)-3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27454084
ethyl N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16883899
1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea
CID 16948749
1-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 41211525
3-(2-amino-1,3-thiazol-4-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea (CID 27454013) is 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1nc(CCC(=O)N2CCCc3ccccc32)cs1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea?
The InChIKey is MJYNNTQBFMPYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c23-16-7-3-8-17(13-16)24-21(29)26-22-25-18(14-30-22)10-11-20(28)27-12-4-6-15-5-1-2-9-19(15)27/h1-3,5,7-9,13-14H,4,6,10-12H2,(H2,24,25,26,29).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea?
1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea has a molecular weight of 440.96 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 27454013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).