N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide

C16H23NO3S2 — CID 146080338

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCC2(O)CSCCSC2)cc1
InChIInChI=1S/C16H23NO3S2/c1-12(2)20-14-5-3-13(4-6-14)15(18)17-9-16(19)10-21-7-8-22-11-16/h3-6,12,19H,7-11H2,1-2H3,(H,17,18)
InChIKeyZBHKEUCZCHJKOR-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.41
Rot. Bonds5

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide (PubChem CID 146080338) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide
PubChem CID146080338
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCC2(O)CSCCSC2)cc1
InChIInChI=1S/C16H23NO3S2/c1-12(2)20-14-5-3-13(4-6-14)15(18)17-9-16(19)10-21-7-8-22-11-16/h3-6,12,19H,7-11H2,1-2H3,(H,17,18)
InChIKeyZBHKEUCZCHJKOR-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-propan-2-yloxybenzamide
CID 107302261
N-(2-aminoethyl)-4-propan-2-yloxybenzamide
CID 82335676
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873
N-(4-hydroxybutyl)-4-propan-2-yloxybenzamide
CID 106843629
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide
CID 154576561
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 43050302
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
N-(2-hydroxy-2-methylbutyl)-4-propan-2-yloxybenzamide
CID 65114317
(2S)-2-hydroxy-4-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 107833905
5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide
CID 146080055

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide (CID 146080338) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NCC2(O)CSCCSC2)cc1.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide?
The InChIKey is ZBHKEUCZCHJKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-12(2)20-14-5-3-13(4-6-14)15(18)17-9-16(19)10-21-7-8-22-11-16/h3-6,12,19H,7-11H2,1-2H3,(H,17,18).
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide has a molecular weight of 341.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 146080338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).