N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide

C26H26N4O4 — CID 154598585

IUPACN-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide
SMILES[C-]#[N+]c1cccc2oc(-c3ccc(C(=O)N(C)[C@@H]4CC[C@H](NC(=O)C5CCCO5)C4)cc3)nc12
InChIInChI=1S/C26H26N4O4/c1-27-20-5-3-6-21-23(20)29-25(34-21)16-8-10-17(11-9-16)26(32)30(2)19-13-12-18(15-19)28-24(31)22-7-4-14-33-22/h3,5-6,8-11,18-19,22H,4,7,12-15H2,2H3,(H,28,31)/t18-,19+,22?/m0/s1
InChIKeyORTJZFUKIRUQDT-ZKTCVHQMSA-N
MW458.52 g/mol
LogP4.33
Rot. Bonds5

About N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide

N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide (PubChem CID 154598585) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide
PubChem CID154598585
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC NameN-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide
SMILES[C-]#[N+]c1cccc2oc(-c3ccc(C(=O)N(C)[C@@H]4CC[C@H](NC(=O)C5CCCO5)C4)cc3)nc12
InChIInChI=1S/C26H26N4O4/c1-27-20-5-3-6-21-23(20)29-25(34-21)16-8-10-17(11-9-16)26(32)30(2)19-13-12-18(15-19)28-24(31)22-7-4-14-33-22/h3,5-6,8-11,18-19,22H,4,7,12-15H2,2H3,(H,28,31)/t18-,19+,22?/m0/s1
InChIKeyORTJZFUKIRUQDT-ZKTCVHQMSA-N
XLogP4.33
TPSA89.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-2-yl)-N-methyl-N-[(1R)-3-(propan-2-ylcarbamoyl)cyclopentyl]benzamide
CID 122576366
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CID 123990017
N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide
CID 144760209
4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide
CID 75203997
4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[1-(dimethylamino)propan-2-ylcarbamoyl]cyclopentyl]-N-methylbenzamide
CID 75204237
4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide
CID 123989616
(2S)-N-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]oxolane-2-carboxamide
CID 9323035
(2S)-N-[4-(methylamino)cyclohexyl]oxolane-2-carboxamide
CID 93256529
(2R)-N-[4-(methylamino)cyclohexyl]oxolane-2-carboxamide
CID 93256530
(2R)-N-cyclopropyloxolane-2-carboxamide
CID 40569533
N-[3-(ethylcarbamoyl)cyclopentyl]-N-methyl-4-([1,3]oxazolo[5,4-c]pyridin-2-yl)benzamide
CID 123458357
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[3-(propanoylamino)cyclopentyl]benzamide
CID 123313242

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide (CID 154598585) is N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide is [C-]#[N+]c1cccc2oc(-c3ccc(C(=O)N(C)[C@@H]4CC[C@H](NC(=O)C5CCCO5)C4)cc3)nc12.
What is the InChIKey of N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide?
The InChIKey is ORTJZFUKIRUQDT-ZKTCVHQMSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-27-20-5-3-6-21-23(20)29-25(34-21)16-8-10-17(11-9-16)26(32)30(2)19-13-12-18(15-19)28-24(31)22-7-4-14-33-22/h3,5-6,8-11,18-19,22H,4,7,12-15H2,2H3,(H,28,31)/t18-,19+,22?/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide?
N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[4-(4-isocyano-1,3-benzoxazol-2-yl)benzoyl]-methylamino]cyclopentyl]oxolane-2-carboxamide is sourced from PubChem (CID 154598585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).