1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea

C15H23N5O2 — CID 94058400

IUPAC1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C15H23N5O2/c21-14-12(6-1-3-9-18-14)20-15(22)19-11-5-10-17-13-7-2-4-8-16-13/h2,4,7-8,12H,1,3,5-6,9-11H2,(H,16,17)(H,18,21)(H2,19,20,22)/t12-/m0/s1
InChIKeyRUQHWWZKSSJIOR-LBPRGKRZSA-N
MW305.38 g/mol
LogP0.85
Rot. Bonds6

About 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea

1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea (PubChem CID 94058400) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea.

Molecular Properties

Compound Name1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
PubChem CID94058400
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C15H23N5O2/c21-14-12(6-1-3-9-18-14)20-15(22)19-11-5-10-17-13-7-2-4-8-16-13/h2,4,7-8,12H,1,3,5-6,9-11H2,(H,16,17)(H,18,21)(H2,19,20,22)/t12-/m0/s1
InChIKeyRUQHWWZKSSJIOR-LBPRGKRZSA-N
XLogP0.85
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 131962718
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058445
N-[3-(pyridin-2-ylamino)propyl]pyrrolidine-3-carboxamide
CID 119854606
4-(cyclohexylcarbamoylamino)-N-pyridin-2-ylbutanamide
CID 16614836
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-3-carboxamide
CID 119874721
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[2-(pyridin-2-ylamino)ethyl]urea
CID 94055209
N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119874720
1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea
CID 124618427

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea (CID 94058400) is 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea.
What is the SMILES notation for 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The canonical SMILES for 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea is O=C(NCCCNc1ccccn1)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The InChIKey is RUQHWWZKSSJIOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N5O2/c21-14-12(6-1-3-9-18-14)20-15(22)19-11-5-10-17-13-7-2-4-8-16-13/h2,4,7-8,12H,1,3,5-6,9-11H2,(H,16,17)(H,18,21)(H2,19,20,22)/t12-/m0/s1.
What are the key properties of 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea?
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea has a molecular weight of 305.38 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea is sourced from PubChem (CID 94058400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).