1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C17H15ClN4OS — CID 89421171

IUPAC1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESC[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN4OS/c1-11(13-3-2-4-14(18)9-13)20-16(23)22-17-21-15(10-24-17)12-5-7-19-8-6-12/h2-11H,1H3,(H2,20,21,22,23)/t11-/m0/s1
InChIKeyZZOWQPSBJUXHCA-NSHDSACASA-N
MW358.85 g/mol
LogP4.74
Rot. Bonds4

About 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 89421171) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID89421171
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESC[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN4OS/c1-11(13-3-2-4-14(18)9-13)20-16(23)22-17-21-15(10-24-17)12-5-7-19-8-6-12/h2-11H,1H3,(H2,20,21,22,23)/t11-/m0/s1
InChIKeyZZOWQPSBJUXHCA-NSHDSACASA-N
XLogP4.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 89421171) is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1.
What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is ZZOWQPSBJUXHCA-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-11(13-3-2-4-14(18)9-13)20-16(23)22-17-21-15(10-24-17)12-5-7-19-8-6-12/h2-11H,1H3,(H2,20,21,22,23)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 358.85 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 89421171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).