N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide

C18H22N2O4S — CID 110303557

IUPACN-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide
SMILESCc1cc(NC(=O)CCc2ccco2)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H22N2O4S/c1-14-13-15(19-18(21)9-7-16-5-4-11-24-16)6-8-17(14)20-10-2-3-12-25(20,22)23/h4-6,8,11,13H,2-3,7,9-10,12H2,1H3,(H,19,21)
InChIKeyKBKUPLYRFPKVAJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.09
Rot. Bonds5

About N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide

N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide (PubChem CID 110303557) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide
PubChem CID110303557
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide
SMILESCc1cc(NC(=O)CCc2ccco2)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H22N2O4S/c1-14-13-15(19-18(21)9-7-16-5-4-11-24-16)6-8-17(14)20-10-2-3-12-25(20,22)23/h4-6,8,11,13H,2-3,7,9-10,12H2,1H3,(H,19,21)
InChIKeyKBKUPLYRFPKVAJ-UHFFFAOYSA-N
XLogP3.09
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(furan-2-yl)propanamide
CID 110302234
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(4-methylphenyl)propanamide
CID 110303556
3-(1,1-dioxothiazinan-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 7686318
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303605
2-cyclopentyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]propanamide
CID 110353562
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 112505449
N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110622893
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110303569
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303648
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]pyridine-4-carboxamide
CID 112505754
4-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]pentanamide
CID 120563198
3-(furan-2-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 39224251

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide?
The IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide (CID 110303557) is N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide?
The canonical SMILES for N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide is Cc1cc(NC(=O)CCc2ccco2)ccc1N1CCCCS1(=O)=O.
What is the InChIKey of N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide?
The InChIKey is KBKUPLYRFPKVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-14-13-15(19-18(21)9-7-16-5-4-11-24-16)6-8-17(14)20-10-2-3-12-25(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-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide?
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide has a molecular weight of 362.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 110303557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).