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

C20H28ClN5O3S — CID 69359873

IUPAC1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)NC(CO)CCN2CC([S@](=O)c3ccc(Cl)cc3)C2)n(C)n1
InChIInChI=1S/C20H28ClN5O3S/c1-3-15-10-19(25(2)24-15)23-20(28)22-16(13-27)8-9-26-11-18(12-26)30(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?,30-/m1/s1
InChIKeyBNKQABPYUXLMKZ-TXJWWYFQSA-N
MW454.00 g/mol
LogP2.00
Rot. Bonds9

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

1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (PubChem CID 69359873) has the molecular formula C20H28ClN5O3S and a molecular weight of 454.00 g/mol. Its IUPAC name is 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
PubChem CID69359873
Molecular FormulaC20H28ClN5O3S
Molecular Weight454.00 g/mol
Exact Mass453.16
IUPAC Name1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)NC(CO)CCN2CC([S@](=O)c3ccc(Cl)cc3)C2)n(C)n1
InChIInChI=1S/C20H28ClN5O3S/c1-3-15-10-19(25(2)24-15)23-20(28)22-16(13-27)8-9-26-11-18(12-26)30(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?,30-/m1/s1
InChIKeyBNKQABPYUXLMKZ-TXJWWYFQSA-N
XLogP2.00
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (CID 69359873) is 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is CCc1cc(NC(=O)NC(CO)CCN2CC([S@](=O)c3ccc(Cl)cc3)C2)n(C)n1.
What is the InChIKey of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The InChIKey is BNKQABPYUXLMKZ-TXJWWYFQSA-N. The full InChI is InChI=1S/C20H28ClN5O3S/c1-3-15-10-19(25(2)24-15)23-20(28)22-16(13-27)8-9-26-11-18(12-26)30(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?,30-/m1/s1.
What are the key properties of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea has a molecular weight of 454.00 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 69359873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).