4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol

C12H26N2O3S — CID 114083823

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(CO)CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-12(10-15)4-6-14-5-3-8-18(16,17)9-7-14/h11-13,15H,3-10H2,1-2H3
InChIKeyIEDQSYBBKCIZEL-UHFFFAOYSA-N
MW278.42 g/mol
LogP-0.14
Rot. Bonds6

About 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol

4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol (PubChem CID 114083823) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
PubChem CID114083823
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(CO)CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-12(10-15)4-6-14-5-3-8-18(16,17)9-7-14/h11-13,15H,3-10H2,1-2H3
InChIKeyIEDQSYBBKCIZEL-UHFFFAOYSA-N
XLogP-0.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butan-1-ol
CID 64797716
2-(propan-2-ylamino)-4-(4-propan-2-ylpiperidin-1-yl)butan-1-ol
CID 103504030
2-(propan-2-ylamino)-4-(4-propan-2-ylazepan-1-yl)butan-1-ol
CID 64828249
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanamide
CID 63055271
4-(4-methoxypiperidin-1-yl)-2-(propan-2-ylamino)butan-1-ol
CID 64796609
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]pentan-3-amine
CID 114083776
4-(4-piperidin-1-ylpiperidin-1-yl)-2-(propan-2-ylamino)butan-1-ol
CID 64826874
4-(4-phenylpiperazin-1-yl)-2-(propan-2-ylamino)butan-1-ol
CID 64791800
4-(azocan-1-yl)-2-(methylamino)butan-1-ol
CID 64797115
2-(propan-2-ylamino)-4-(2,2,6,6-tetramethylmorpholin-4-yl)butan-1-ol
CID 102746406
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol (CID 114083823) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol is CC(C)NC(CO)CCN1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is IEDQSYBBKCIZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-11(2)13-12(10-15)4-6-14-5-3-8-18(16,17)9-7-14/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 278.42 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 114083823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).