N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine

C16H26N2OS — CID 65079530

IUPACN-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine
SMILESCC(C)NC1(c2nc3c(s2)CCCC3)CCCOCC1
InChIInChI=1S/C16H26N2OS/c1-12(2)18-16(8-5-10-19-11-9-16)15-17-13-6-3-4-7-14(13)20-15/h12,18H,3-11H2,1-2H3
InChIKeySTUOIMSTUMAYQV-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.42
Rot. Bonds3

About N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine

N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine (PubChem CID 65079530) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine.

Molecular Properties

Compound NameN-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine
PubChem CID65079530
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine
SMILESCC(C)NC1(c2nc3c(s2)CCCC3)CCCOCC1
InChIInChI=1S/C16H26N2OS/c1-12(2)18-16(8-5-10-19-11-9-16)15-17-13-6-3-4-7-14(13)20-15/h12,18H,3-11H2,1-2H3
InChIKeySTUOIMSTUMAYQV-UHFFFAOYSA-N
XLogP3.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxolan-3-amine
CID 63332946
4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methyloxepan-4-amine
CID 65079080
4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-N-propan-2-yloxepan-4-amine
CID 65079472
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-ethyl-N-propan-2-ylcycloheptan-1-amine
CID 65085678
1-cyclopropyl-N-propan-2-yl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62974958
3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5,5-dimethyl-N-propan-2-ylthian-3-amine
CID 79947622
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-ethylcyclooctan-1-amine
CID 61332209
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-ethoxy-N-propan-2-ylcyclobutan-1-amine
CID 106823162
N-methyl-1-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-amine
CID 61330183
2,3-dimethyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexan-1-amine
CID 64754372
N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
CID 62541738
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-propylcyclobutan-1-amine
CID 61333808

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine?
The IUPAC name of N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine (CID 65079530) is N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine.
What is the SMILES notation for N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine?
The canonical SMILES for N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine is CC(C)NC1(c2nc3c(s2)CCCC3)CCCOCC1.
What is the InChIKey of N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine?
The InChIKey is STUOIMSTUMAYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-12(2)18-16(8-5-10-19-11-9-16)15-17-13-6-3-4-7-14(13)20-15/h12,18H,3-11H2,1-2H3.
What are the key properties of N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine?
N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine has a molecular weight of 294.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxepan-4-amine is sourced from PubChem (CID 65079530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).