N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

C23H35N3O3S — CID 56575838

IUPACN-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
SMILESO=C(NC1CCN(C2CCCCCC2)C1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H35N3O3S/c27-23(24-20-12-13-26(18-20)21-10-6-1-2-7-11-21)22(19-8-4-3-5-9-19)25-14-16-30(28,29)17-15-25/h3-5,8-9,20-22H,1-2,6-7,10-18H2,(H,24,27)
InChIKeyTUWYOMQPHRAQGM-UHFFFAOYSA-N
MW433.62 g/mol
LogP2.37
Rot. Bonds5

About N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide (PubChem CID 56575838) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
PubChem CID56575838
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC NameN-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
SMILESO=C(NC1CCN(C2CCCCCC2)C1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H35N3O3S/c27-23(24-20-12-13-26(18-20)21-10-6-1-2-7-11-21)22(19-8-4-3-5-9-19)25-14-16-30(28,29)17-15-25/h3-5,8-9,20-22H,1-2,6-7,10-18H2,(H,24,27)
InChIKeyTUWYOMQPHRAQGM-UHFFFAOYSA-N
XLogP2.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopropyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 94797745
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-phenylacetamide
CID 56505437
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
(2S)-N-cyclopropyl-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 9033055
N-[4-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 56573573
(2S)-2-(4-chlorophenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-cyclopentylacetamide
CID 92653700
(2S)-N-cyclohexyl-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylacetamide
CID 94778967
4-amino-N-(1-cyclopropylpyrrolidin-3-yl)-4-phenylbutanamide
CID 63324219
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)-4-phenylbutanamide
CID 114928005
N-(1-cyclopentylpyrrolidin-3-yl)-2-methylpropanamide
CID 110459860
1-(1-cyclopropylpyrrolidin-3-yl)-3-phenylurea
CID 47816038

Frequently Asked Questions

What is the IUPAC name of N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The IUPAC name of N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide (CID 56575838) is N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide.
What is the SMILES notation for N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The canonical SMILES for N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide is O=C(NC1CCN(C2CCCCCC2)C1)C(c1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The InChIKey is TUWYOMQPHRAQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c27-23(24-20-12-13-26(18-20)21-10-6-1-2-7-11-21)22(19-8-4-3-5-9-19)25-14-16-30(28,29)17-15-25/h3-5,8-9,20-22H,1-2,6-7,10-18H2,(H,24,27).
What are the key properties of N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide has a molecular weight of 433.62 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cycloheptylpyrrolidin-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide is sourced from PubChem (CID 56575838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).