[1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine

C14H29N3S — CID 61419011

IUPAC[1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine
SMILESCCCN1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C14H29N3S/c1-2-6-16-8-4-14(13-15,5-9-16)17-7-3-11-18-12-10-17/h2-13,15H2,1H3
InChIKeyZLKRUXSFMLASMT-UHFFFAOYSA-N
MW271.47 g/mol
LogP1.63
Rot. Bonds4

About [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine

[1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine (PubChem CID 61419011) has the molecular formula C14H29N3S and a molecular weight of 271.47 g/mol. Its IUPAC name is [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine
PubChem CID61419011
Molecular FormulaC14H29N3S
Molecular Weight271.47 g/mol
Exact Mass271.21
IUPAC Name[1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine
SMILESCCCN1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C14H29N3S/c1-2-6-16-8-4-14(13-15,5-9-16)17-7-3-11-18-12-10-17/h2-13,15H2,1H3
InChIKeyZLKRUXSFMLASMT-UHFFFAOYSA-N
XLogP1.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine (CID 61419011) is [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine is CCCN1CCC(CN)(N2CCCSCC2)CC1.
What is the InChIKey of [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
The InChIKey is ZLKRUXSFMLASMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3S/c1-2-6-16-8-4-14(13-15,5-9-16)17-7-3-11-18-12-10-17/h2-13,15H2,1H3.
What are the key properties of [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
[1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine has a molecular weight of 271.47 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-propyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 61419011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).