1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine

C14H29N3S — CID 107456029

IUPAC1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
SMILESCC1(C)CCN(CCN2CCC(N)CC2)CCS1
InChIInChI=1S/C14H29N3S/c1-14(2)5-8-17(11-12-18-14)10-9-16-6-3-13(15)4-7-16/h13H,3-12,15H2,1-2H3
InChIKeyCQHOUZZKIHAEDT-UHFFFAOYSA-N
MW271.47 g/mol
LogP1.63
Rot. Bonds3

About 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine (PubChem CID 107456029) has the molecular formula C14H29N3S and a molecular weight of 271.47 g/mol. Its IUPAC name is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
PubChem CID107456029
Molecular FormulaC14H29N3S
Molecular Weight271.47 g/mol
Exact Mass271.21
IUPAC Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
SMILESCC1(C)CCN(CCN2CCC(N)CC2)CCS1
InChIInChI=1S/C14H29N3S/c1-14(2)5-8-17(11-12-18-14)10-9-16-6-3-13(15)4-7-16/h13H,3-12,15H2,1-2H3
InChIKeyCQHOUZZKIHAEDT-UHFFFAOYSA-N
XLogP1.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

3-(Piperidin-1-ylmethyl)-1,4-thiazepane
CID 71300289
4-(3-Fluoropiperidin-4-yl)-1,4-thiazepane
CID 164646626
3-(Piperidin-1-ylmethyl)-1,4-thiazepane dihydrochloride
CID 91812176
4-Piperidin-3-yl-1,4-thiazepane
CID 61684982
(4S,10aS)-3,4,5,7,8,9,10,10a-octahydro-2H-pyrido[2,1-b][1,3]thiazepin-4-amine
CID 68292608
1-(4-Methyl-piperidin-1-ylmethyl)-3-methylsulfanyl-propylamine
CID 69831404
3-Methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine
CID 123691863
(9aR)-2,2-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-1H-thiopyrano[2,3-b][1,4]diazepine
CID 144346663
4-(1-Methylpiperidin-3-yl)-1,4-thiazepane
CID 148458074
(2S)-4-methylsulfanyl-1-piperidin-1-ylbutan-2-amine
CID 22689696
(2S)-1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-amine
CID 22689697
(2R,3R)-3-methyl-1-thiomorpholin-4-ylpentan-2-amine
CID 28787608

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine (CID 107456029) is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine is CC1(C)CCN(CCN2CCC(N)CC2)CCS1.
What is the InChIKey of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine?
The InChIKey is CQHOUZZKIHAEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3S/c1-14(2)5-8-17(11-12-18-14)10-9-16-6-3-13(15)4-7-16/h13H,3-12,15H2,1-2H3.
What are the key properties of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine?
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine has a molecular weight of 271.47 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 107456029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).