N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide

C22H27ClFN3OS2 — CID 170579731

IUPACN-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide
SMILESCc1nc(SN2CC(C(=O)NC(c3c(F)ccc(C)c3Cl)C3(C)CCCC3)C2)cs1
InChIInChI=1S/C22H27ClFN3OS2/c1-13-6-7-16(24)18(19(13)23)20(22(3)8-4-5-9-22)26-21(28)15-10-27(11-15)30-17-12-29-14(2)25-17/h6-7,12,15,20H,4-5,8-11H2,1-3H3,(H,26,28)
InChIKeyPEGCTHUMXUEMAI-UHFFFAOYSA-N
MW468.06 g/mol
LogP5.93
Rot. Bonds6

About N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide

N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide (PubChem CID 170579731) has the molecular formula C22H27ClFN3OS2 and a molecular weight of 468.06 g/mol. Its IUPAC name is N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide
PubChem CID170579731
Molecular FormulaC22H27ClFN3OS2
Molecular Weight468.06 g/mol
Exact Mass467.13
IUPAC NameN-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide
SMILESCc1nc(SN2CC(C(=O)NC(c3c(F)ccc(C)c3Cl)C3(C)CCCC3)C2)cs1
InChIInChI=1S/C22H27ClFN3OS2/c1-13-6-7-16(24)18(19(13)23)20(22(3)8-4-5-9-22)26-21(28)15-10-27(11-15)30-17-12-29-14(2)25-17/h6-7,12,15,20H,4-5,8-11H2,1-3H3,(H,26,28)
InChIKeyPEGCTHUMXUEMAI-UHFFFAOYSA-N
XLogP5.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.06
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide (CID 170579731) is N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide is Cc1nc(SN2CC(C(=O)NC(c3c(F)ccc(C)c3Cl)C3(C)CCCC3)C2)cs1.
What is the InChIKey of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide?
The InChIKey is PEGCTHUMXUEMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3OS2/c1-13-6-7-16(24)18(19(13)23)20(22(3)8-4-5-9-22)26-21(28)15-10-27(11-15)30-17-12-29-14(2)25-17/h6-7,12,15,20H,4-5,8-11H2,1-3H3,(H,26,28).
What are the key properties of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide?
N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide has a molecular weight of 468.06 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide is sourced from PubChem (CID 170579731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).