1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine

C13H23N3S — CID 65073726

IUPAC1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine
SMILESCC(C)N1CCCC(NCc2nccs2)CC1
InChIInChI=1S/C13H23N3S/c1-11(2)16-7-3-4-12(5-8-16)15-10-13-14-6-9-17-13/h6,9,11-12,15H,3-5,7-8,10H2,1-2H3
InChIKeyATXOQSHSHWBGOO-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.50
Rot. Bonds4

About 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine

1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine (PubChem CID 65073726) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine
PubChem CID65073726
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine
SMILESCC(C)N1CCCC(NCc2nccs2)CC1
InChIInChI=1S/C13H23N3S/c1-11(2)16-7-3-4-12(5-8-16)15-10-13-14-6-9-17-13/h6,9,11-12,15H,3-5,7-8,10H2,1-2H3
InChIKeyATXOQSHSHWBGOO-UHFFFAOYSA-N
XLogP2.50
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine
CID 65073772
1-tert-butyl-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 63001484
1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)azepan-4-amine
CID 65073774
4-methyl-N-(1,3-thiazol-2-ylmethyl)cyclohexan-1-amine
CID 58902693
4-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxamide
CID 61283472
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
CID 114331588
1-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
CID 55249277
1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine
CID 65073250
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073424
3-methyl-N-(1,3-thiazol-2-ylmethyl)cyclohexan-1-amine
CID 60961816
N-[(4-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65072733
1-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]azepan-4-amine
CID 65075080

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine?
The IUPAC name of 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine (CID 65073726) is 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine?
The canonical SMILES for 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine is CC(C)N1CCCC(NCc2nccs2)CC1.
What is the InChIKey of 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine?
The InChIKey is ATXOQSHSHWBGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11(2)16-7-3-4-12(5-8-16)15-10-13-14-6-9-17-13/h6,9,11-12,15H,3-5,7-8,10H2,1-2H3.
What are the key properties of 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine?
1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine has a molecular weight of 253.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine is sourced from PubChem (CID 65073726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).