3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide

C21H23N5O3 — CID 25175649

IUPAC3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3cccc(CNC(=O)NC4CCCC4)c3)c12
InChIInChI=1S/C21H23N5O3/c22-19-18-16(9-4-10-17(18)29-26-19)20(27)24-15-8-3-5-13(11-15)12-23-21(28)25-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12H2,(H2,22,26)(H,24,27)(H2,23,25,28)
InChIKeyYIPOLQYYTJNFPP-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.40
Rot. Bonds5

About 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide

3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 25175649) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID25175649
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3cccc(CNC(=O)NC4CCCC4)c3)c12
InChIInChI=1S/C21H23N5O3/c22-19-18-16(9-4-10-17(18)29-26-19)20(27)24-15-8-3-5-13(11-15)12-23-21(28)25-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12H2,(H2,22,26)(H,24,27)(H2,23,25,28)
InChIKeyYIPOLQYYTJNFPP-UHFFFAOYSA-N
XLogP3.40
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 70696941
3-amino-N-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176103
3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 66721663
N-[3-[[[(1R,3S)-3-cyclopropylcyclohexyl]carbamoylamino]methyl]phenyl]cyclohexanecarboxamide
CID 167928606
3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174826
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide
CID 97306095
1-(3-aminophenyl)-3-cyclopentylurea
CID 29267368
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
3-amino-N-[3-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
CID 25175324
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide (CID 25175649) is 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide is Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)NC4CCCC4)c3)c12.
What is the InChIKey of 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is YIPOLQYYTJNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-19-18-16(9-4-10-17(18)29-26-19)20(27)24-15-8-3-5-13(11-15)12-23-21(28)25-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12H2,(H2,22,26)(H,24,27)(H2,23,25,28).
What are the key properties of 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 25175649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).