phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate

C22H17N3O3S — CID 144888895

IUPACphenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate
SMILESO=C(Nc1ccc(C#Cc2cnc(NC(=O)C3CC3)s2)cc1)Oc1ccccc1
InChIInChI=1S/C22H17N3O3S/c26-20(16-9-10-16)25-21-23-14-19(29-21)13-8-15-6-11-17(12-7-15)24-22(27)28-18-4-2-1-3-5-18/h1-7,11-12,14,16H,9-10H2,(H,24,27)(H,23,25,26)
InChIKeyHZPGAOPHHNFORS-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.50
Rot. Bonds4

About phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate

phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate (PubChem CID 144888895) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate
PubChem CID144888895
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Namephenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate
SMILESO=C(Nc1ccc(C#Cc2cnc(NC(=O)C3CC3)s2)cc1)Oc1ccccc1
InChIInChI=1S/C22H17N3O3S/c26-20(16-9-10-16)25-21-23-14-19(29-21)13-8-15-6-11-17(12-7-15)24-22(27)28-18-4-2-1-3-5-18/h1-7,11-12,14,16H,9-10H2,(H,24,27)(H,23,25,26)
InChIKeyHZPGAOPHHNFORS-UHFFFAOYSA-N
XLogP4.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[4-(cyclopropanecarbonyl)phenyl]carbamate
CID 110425242
N-(5-ethynyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 144888956
N-(5-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 10125249
phenyl N-[4-(1-fluorocyclopropyl)phenyl]carbamate
CID 169322843
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 60802655
phenyl N-(4-cyclohexylphenyl)carbamate
CID 176960399
N-(5-cyano-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 90603537
phenyl N-(5-chloro-6-cyclopropyl-3-pyridinyl)carbamate
CID 155202112
phenyl N-(6-fluoro-3-pyridinyl)carbamate
CID 59313675
phenyl N-(4-iodophenyl)carbamate
CID 73442286
N-(5-methyl-1,3-thiazol-2-yl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 46409352
phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate (CID 144888895) is phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate is O=C(Nc1ccc(C#Cc2cnc(NC(=O)C3CC3)s2)cc1)Oc1ccccc1.
What is the InChIKey of phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate?
The InChIKey is HZPGAOPHHNFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-20(16-9-10-16)25-21-23-14-19(29-21)13-8-15-6-11-17(12-7-15)24-22(27)28-18-4-2-1-3-5-18/h1-7,11-12,14,16H,9-10H2,(H,24,27)(H,23,25,26).
What are the key properties of phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate?
phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate has a molecular weight of 403.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]phenyl]carbamate is sourced from PubChem (CID 144888895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).