N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide

C18H22N2O4S2 — CID 110303605

IUPACN-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(NC(=O)CCc2cccs2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H22N2O4S2/c1-24-17-8-6-14(19-18(21)9-7-15-5-4-11-25-15)13-16(17)20-10-2-3-12-26(20,22)23/h4-6,8,11,13H,2-3,7,9-10,12H2,1H3,(H,19,21)
InChIKeyXZMKMTRSRTZDHV-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.26
Rot. Bonds6

About N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide

N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide (PubChem CID 110303605) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
PubChem CID110303605
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC NameN-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(NC(=O)CCc2cccs2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H22N2O4S2/c1-24-17-8-6-14(19-18(21)9-7-15-5-4-11-25-15)13-16(17)20-10-2-3-12-26(20,22)23/h4-6,8,11,13H,2-3,7,9-10,12H2,1H3,(H,19,21)
InChIKeyXZMKMTRSRTZDHV-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303648
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110622991
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)acetamide
CID 110622992
2-(4-chlorophenyl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide
CID 112505906
N-(3,4-diethoxyphenyl)-3-thiophen-2-ylpropanamide
CID 38370894
N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
CID 45492358
2-cyclopentyl-N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]propanamide
CID 110353572
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide
CID 110303557
N-(3-fluoro-4-methoxyphenyl)-4-thiophen-2-ylbutanamide
CID 47044022
1-(3-chlorophenyl)-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]urea
CID 112505914
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 9466304
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
CID 124652070

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide (CID 110303605) is N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide is COc1ccc(NC(=O)CCc2cccs2)cc1N1CCCCS1(=O)=O.
What is the InChIKey of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide?
The InChIKey is XZMKMTRSRTZDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-24-17-8-6-14(19-18(21)9-7-15-5-4-11-25-15)13-16(17)20-10-2-3-12-26(20,22)23/h4-6,8,11,13H,2-3,7,9-10,12H2,1H3,(H,19,21).
What are the key properties of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide?
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide has a molecular weight of 394.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 110303605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).