1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone

C16H21N5O2 — CID 129339841

IUPAC1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone
SMILESNc1ccc(N[C@H]2CCCN(C(=O)Cc3ccon3)CC2)cn1
InChIInChI=1S/C16H21N5O2/c17-15-4-3-14(11-18-15)19-12-2-1-7-21(8-5-12)16(22)10-13-6-9-23-20-13/h3-4,6,9,11-12,19H,1-2,5,7-8,10H2,(H2,17,18)/t12-/m0/s1
InChIKeyPCZSYDSHCSPPIH-LBPRGKRZSA-N
MW315.38 g/mol
LogP1.69
Rot. Bonds4

About 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone

1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone (PubChem CID 129339841) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone
PubChem CID129339841
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone
SMILESNc1ccc(N[C@H]2CCCN(C(=O)Cc3ccon3)CC2)cn1
InChIInChI=1S/C16H21N5O2/c17-15-4-3-14(11-18-15)19-12-2-1-7-21(8-5-12)16(22)10-13-6-9-23-20-13/h3-4,6,9,11-12,19H,1-2,5,7-8,10H2,(H2,17,18)/t12-/m0/s1
InChIKeyPCZSYDSHCSPPIH-LBPRGKRZSA-N
XLogP1.69
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone with MolForge

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Related Compounds

1-[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-pyridin-3-ylethanone
CID 129343074
1-[2-[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129339675
[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(2-ethyl-1,3-thiazol-5-yl)methanone
CID 129341877
[4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
CID 128971315
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 129344512
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129336174
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(1,2-oxazol-3-yl)ethanone
CID 136511539
5-N-[1-(cyclopropylmethyl)azepan-4-yl]pyridine-2,5-diamine;hydrochloride
CID 128995369
2-(5-amino-2-pyridinyl)-1-(4-methylazepan-1-yl)ethanone
CID 107338827
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
CID 129334031
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2-oxazol-3-yl)ethanone
CID 110853293
5-N-(1-propylpiperidin-4-yl)pyridine-2,5-diamine
CID 54963421

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone?
The IUPAC name of 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone (CID 129339841) is 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone is Nc1ccc(N[C@H]2CCCN(C(=O)Cc3ccon3)CC2)cn1.
What is the InChIKey of 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone?
The InChIKey is PCZSYDSHCSPPIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O2/c17-15-4-3-14(11-18-15)19-12-2-1-7-21(8-5-12)16(22)10-13-6-9-23-20-13/h3-4,6,9,11-12,19H,1-2,5,7-8,10H2,(H2,17,18)/t12-/m0/s1.
What are the key properties of 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone?
1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone has a molecular weight of 315.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 129339841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).