6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

C19H22ClFN4O2S — CID 143508833

IUPAC6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)CC1CC[C@@H](Cl)C(F)C1
InChIInChI=1S/C19H22ClFN4O2S/c20-13-3-1-10(6-14(13)21)5-12(22)8-23-18-24-9-17(28-18)11-2-4-15-16(7-11)27-19(26)25-15/h2,4,7,9-10,12-14H,1,3,5-6,8,22H2,(H,23,24)(H,25,26)/t10?,12-,13+,14?/m0/s1
InChIKeyZMZLVBJQSWZWFO-OSOQGNGPSA-N
MW424.93 g/mol
LogP4.12
Rot. Bonds6

About 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 143508833) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID143508833
Molecular FormulaC19H22ClFN4O2S
Molecular Weight424.93 g/mol
Exact Mass424.11
IUPAC Name6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)CC1CC[C@@H](Cl)C(F)C1
InChIInChI=1S/C19H22ClFN4O2S/c20-13-3-1-10(6-14(13)21)5-12(22)8-23-18-24-9-17(28-18)11-2-4-15-16(7-11)27-19(26)25-15/h2,4,7,9-10,12-14H,1,3,5-6,8,22H2,(H,23,24)(H,25,26)/t10?,12-,13+,14?/m0/s1
InChIKeyZMZLVBJQSWZWFO-OSOQGNGPSA-N
XLogP4.12
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 143508833) is 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)CC1CC[C@@H](Cl)C(F)C1.
What is the InChIKey of 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZMZLVBJQSWZWFO-OSOQGNGPSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c20-13-3-1-10(6-14(13)21)5-12(22)8-23-18-24-9-17(28-18)11-2-4-15-16(7-11)27-19(26)25-15/h2,4,7,9-10,12-14H,1,3,5-6,8,22H2,(H,23,24)(H,25,26)/t10?,12-,13+,14?/m0/s1.
What are the key properties of 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 424.93 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 143508833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).