N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine

C14H23N3S — CID 55059045

IUPACN-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnc(N2CCCSCC2)c1
InChIInChI=1S/C14H23N3S/c1-12(2)16-11-13-4-5-15-14(10-13)17-6-3-8-18-9-7-17/h4-5,10,12,16H,3,6-9,11H2,1-2H3
InChIKeyKVGSOWMLIVPIAW-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.52
Rot. Bonds4

About N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine

N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine (PubChem CID 55059045) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine
PubChem CID55059045
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC NameN-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnc(N2CCCSCC2)c1
InChIInChI=1S/C14H23N3S/c1-12(2)16-11-13-4-5-15-14(10-13)17-6-3-8-18-9-7-17/h4-5,10,12,16H,3,6-9,11H2,1-2H3
InChIKeyKVGSOWMLIVPIAW-UHFFFAOYSA-N
XLogP2.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]propan-2-amine
CID 62281237
N-[[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 62288369
N-[[2-(3-methylpiperidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 55055040
N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]propan-2-amine
CID 62280369
N-[[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114172687
N-[[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 63169108
1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 163366991
(1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine
CID 100737963
1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine
CID 119040414
1-(1H-imidazol-2-yl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]ethanamine
CID 119036262
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine (CID 55059045) is N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine is CC(C)NCc1ccnc(N2CCCSCC2)c1.
What is the InChIKey of N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine?
The InChIKey is KVGSOWMLIVPIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-12(2)16-11-13-4-5-15-14(10-13)17-6-3-8-18-9-7-17/h4-5,10,12,16H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine?
N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine has a molecular weight of 265.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 55059045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).