2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide

C22H29N3O3S2 — CID 56516082

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H29N3O3S2/c26-22(23-17-19(20-9-6-14-29-20)24-10-4-5-11-24)21(18-7-2-1-3-8-18)25-12-15-30(27,28)16-13-25/h1-3,6-9,14,19,21H,4-5,10-13,15-17H2,(H,23,26)
InChIKeyKAQYUGXZQMLVQV-UHFFFAOYSA-N
MW447.63 g/mol
LogP2.47
Rot. Bonds7

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide (PubChem CID 56516082) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
PubChem CID56516082
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H29N3O3S2/c26-22(23-17-19(20-9-6-14-29-20)24-10-4-5-11-24)21(18-7-2-1-3-8-18)25-12-15-30(27,28)16-13-25/h1-3,6-9,14,19,21H,4-5,10-13,15-17H2,(H,23,26)
InChIKeyKAQYUGXZQMLVQV-UHFFFAOYSA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-2,2-diphenylacetamide
CID 8798410
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine
CID 114083369
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56505983
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071
N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-sulfamoylpropanamide
CID 138005791
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56513548

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide (CID 56516082) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide is O=C(NCC(c1cccs1)N1CCCC1)C(c1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
The InChIKey is KAQYUGXZQMLVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c26-22(23-17-19(20-9-6-14-29-20)24-10-4-5-11-24)21(18-7-2-1-3-8-18)25-12-15-30(27,28)16-13-25/h1-3,6-9,14,19,21H,4-5,10-13,15-17H2,(H,23,26).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide has a molecular weight of 447.63 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 56516082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).