5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one

C29H38N2O4S — CID 149180968

IUPAC5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one
SMILESCC(=O)CCCC1CCN(C(=O)c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)cc2)CC1
InChIInChI=1S/C29H38N2O4S/c1-22-11-16-28(26-9-4-3-5-10-26)36(34,35)31(22)21-25-12-14-27(15-13-25)29(33)30-19-17-24(18-20-30)8-6-7-23(2)32/h3-5,9-10,12-15,22,24,28H,6-8,11,16-21H2,1-2H3/t22-,28?/m0/s1
InChIKeyXAYDWZSFJPEAMN-XYXHBKGXSA-N
MW510.70 g/mol
LogP5.35
Rot. Bonds8

About 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one

5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one (PubChem CID 149180968) has the molecular formula C29H38N2O4S and a molecular weight of 510.70 g/mol. Its IUPAC name is 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one.

Molecular Properties

Compound Name5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one
PubChem CID149180968
Molecular FormulaC29H38N2O4S
Molecular Weight510.70 g/mol
Exact Mass510.26
IUPAC Name5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one
SMILESCC(=O)CCCC1CCN(C(=O)c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)cc2)CC1
InChIInChI=1S/C29H38N2O4S/c1-22-11-16-28(26-9-4-3-5-10-26)36(34,35)31(22)21-25-12-14-27(15-13-25)29(33)30-19-17-24(18-20-30)8-6-7-23(2)32/h3-5,9-10,12-15,22,24,28H,6-8,11,16-21H2,1-2H3/t22-,28?/m0/s1
InChIKeyXAYDWZSFJPEAMN-XYXHBKGXSA-N
XLogP5.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzamide, N-[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-N-propyl-
CID 478449
[4-(2-Methylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 4884717
4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
CID 86302482
1-(4-Biphenylylcarbonyl)-4-(ethylsulfonyl)piperazine
CID 1151587
(4-Phenylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 1151712
(4-methyl-3-(piperidin-1-ylsulfonyl)phenyl)(octahydroquinolin-1(2H)-yl)methanone
CID 24400240
4-[4-[4-[(4-Propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]piperidine-1-carbonyl]benzenesulfonamide
CID 44267712
{4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-phenyl}-piperidin-1-yl-methanone
CID 44275568
N-{1-[(R)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-N-propyl-benzamide
CID 44461831
2-methyl-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
CID 44564709
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide
CID 4845733
4-[Cyclopropyl-(4'-methanesulfonylmethyl-biphenyl-4-carbonyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 89995615

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one?
The IUPAC name of 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one (CID 149180968) is 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one.
What is the SMILES notation for 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one?
The canonical SMILES for 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one is CC(=O)CCCC1CCN(C(=O)c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)cc2)CC1.
What is the InChIKey of 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one?
The InChIKey is XAYDWZSFJPEAMN-XYXHBKGXSA-N. The full InChI is InChI=1S/C29H38N2O4S/c1-22-11-16-28(26-9-4-3-5-10-26)36(34,35)31(22)21-25-12-14-27(15-13-25)29(33)30-19-17-24(18-20-30)8-6-7-23(2)32/h3-5,9-10,12-15,22,24,28H,6-8,11,16-21H2,1-2H3/t22-,28?/m0/s1.
What are the key properties of 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one?
5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one has a molecular weight of 510.70 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one is sourced from PubChem (CID 149180968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).