N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C30H42N4O6S2 — CID 10129271

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)N2CCS(=O)(=O)CC2)c2ccccc2)CC1
InChIInChI=1S/C30H42N4O6S2/c1-3-34(29(35)23-24-9-11-27(12-10-24)41(2,37)38)26-13-16-32(17-14-26)18-15-28(25-7-5-4-6-8-25)31-30(36)33-19-21-42(39,40)22-20-33/h4-12,26,28H,3,13-23H2,1-2H3,(H,31,36)/t28-/m0/s1
InChIKeyTUGINEFGGNWENF-NDEPHWFRSA-N
MW618.82 g/mol
LogP2.52
Rot. Bonds10

About N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 10129271) has the molecular formula C30H42N4O6S2 and a molecular weight of 618.82 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID10129271
Molecular FormulaC30H42N4O6S2
Molecular Weight618.82 g/mol
Exact Mass618.25
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)N2CCS(=O)(=O)CC2)c2ccccc2)CC1
InChIInChI=1S/C30H42N4O6S2/c1-3-34(29(35)23-24-9-11-27(12-10-24)41(2,37)38)26-13-16-32(17-14-26)18-15-28(25-7-5-4-6-8-25)31-30(36)33-19-21-42(39,40)22-20-33/h4-12,26,28H,3,13-23H2,1-2H3,(H,31,36)/t28-/m0/s1
InChIKeyTUGINEFGGNWENF-NDEPHWFRSA-N
XLogP2.52
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.82
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 10129271) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)N2CCS(=O)(=O)CC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is TUGINEFGGNWENF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H42N4O6S2/c1-3-34(29(35)23-24-9-11-27(12-10-24)41(2,37)38)26-13-16-32(17-14-26)18-15-28(25-7-5-4-6-8-25)31-30(36)33-19-21-42(39,40)22-20-33/h4-12,26,28H,3,13-23H2,1-2H3,(H,31,36)/t28-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 618.82 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 10129271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).