1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea

C20H28ClN5O2S — CID 69359231

IUPAC1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)n(C)n1
InChIInChI=1S/C20H28ClN5O2S/c1-3-15-10-19(25(2)24-15)23-20(28)22-16(13-27)8-9-26-11-18(12-26)29-17-6-4-14(21)5-7-17/h4-7,10,16,18,27H,3,8-9,11-13H2,1-2H3,(H2,22,23,28)/t16-/m0/s1
InChIKeyJSYDKNBIYNMTQN-INIZCTEOSA-N
MW438.00 g/mol
LogP2.98
Rot. Bonds9

About 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea

1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (PubChem CID 69359231) has the molecular formula C20H28ClN5O2S and a molecular weight of 438.00 g/mol. Its IUPAC name is 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
PubChem CID69359231
Molecular FormulaC20H28ClN5O2S
Molecular Weight438.00 g/mol
Exact Mass437.17
IUPAC Name1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)n(C)n1
InChIInChI=1S/C20H28ClN5O2S/c1-3-15-10-19(25(2)24-15)23-20(28)22-16(13-27)8-9-26-11-18(12-26)29-17-6-4-14(21)5-7-17/h4-7,10,16,18,27H,3,8-9,11-13H2,1-2H3,(H2,22,23,28)/t16-/m0/s1
InChIKeyJSYDKNBIYNMTQN-INIZCTEOSA-N
XLogP2.98
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.00
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (CID 69359231) is 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is CCc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)n(C)n1.
What is the InChIKey of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The InChIKey is JSYDKNBIYNMTQN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28ClN5O2S/c1-3-15-10-19(25(2)24-15)23-20(28)22-16(13-27)8-9-26-11-18(12-26)29-17-6-4-14(21)5-7-17/h4-7,10,16,18,27H,3,8-9,11-13H2,1-2H3,(H2,22,23,28)/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea has a molecular weight of 438.00 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 69359231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).