N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine

C12H26N2O2S — CID 114083776

IUPACN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine
SMILESCCC(CC)NCCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-12(4-2)13-6-8-14-7-5-10-17(15,16)11-9-14/h12-13H,3-11H2,1-2H3
InChIKeyDBUUNWOHYSLLMS-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.89
Rot. Bonds6

About N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine

N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine (PubChem CID 114083776) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine
PubChem CID114083776
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine
SMILESCCC(CC)NCCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-12(4-2)13-6-8-14-7-5-10-17(15,16)11-9-14/h12-13H,3-11H2,1-2H3
InChIKeyDBUUNWOHYSLLMS-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;N-(2-pyrrolidin-1-ylethyl)pentan-3-amine
CID 142155161
N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pentan-3-amine
CID 62573209
1-chloro-N-(2-pyrrolidin-1-ylethyl)butan-2-amine
CID 107913663
N-(2-piperidin-1-ylethyl)hexan-3-amine
CID 115905417
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine
CID 113240998
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
CID 114083823
N-(2-pyrrolidin-1-ylethyl)butan-2-amine
CID 43181621
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]propanamide
CID 90276982
[1-[2-(pentan-3-ylamino)ethyl]piperidin-4-yl]methanol
CID 115718462
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]hydrazine
CID 22326506
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine
CID 114083784
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine (CID 114083776) is N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine is CCC(CC)NCCN1CCCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine?
The InChIKey is DBUUNWOHYSLLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-3-12(4-2)13-6-8-14-7-5-10-17(15,16)11-9-14/h12-13H,3-11H2,1-2H3.
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine?
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine has a molecular weight of 262.42 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine is sourced from PubChem (CID 114083776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).