5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide

C27H36ClN5O5S2 — CID 69443354

IUPAC5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESCN(CCN1CCS(=O)(=O)CC1)CC(CNC(=O)c1ccc(N2CCCCC2=O)cc1)NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H36ClN5O5S2/c1-31(12-13-32-14-16-40(37,38)17-15-32)19-21(30-27(36)23-9-10-24(28)39-23)18-29-26(35)20-5-7-22(8-6-20)33-11-3-2-4-25(33)34/h5-10,21H,2-4,11-19H2,1H3,(H,29,35)(H,30,36)
InChIKeyGPTOIURJPYMMED-UHFFFAOYSA-N
MW610.20 g/mol
LogP2.11
Rot. Bonds11

About 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide

5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 69443354) has the molecular formula C27H36ClN5O5S2 and a molecular weight of 610.20 g/mol. Its IUPAC name is 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide
PubChem CID69443354
Molecular FormulaC27H36ClN5O5S2
Molecular Weight610.20 g/mol
Exact Mass609.18
IUPAC Name5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESCN(CCN1CCS(=O)(=O)CC1)CC(CNC(=O)c1ccc(N2CCCCC2=O)cc1)NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H36ClN5O5S2/c1-31(12-13-32-14-16-40(37,38)17-15-32)19-21(30-27(36)23-9-10-24(28)39-23)18-29-26(35)20-5-7-22(8-6-20)33-11-3-2-4-25(33)34/h5-10,21H,2-4,11-19H2,1H3,(H,29,35)(H,30,36)
InChIKeyGPTOIURJPYMMED-UHFFFAOYSA-N
XLogP2.11
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.20
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide
CID 69438796
N-(2-methylpropyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18106043
N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441450
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-1-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 69437051
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]oxolan-3-yl]thiophene-2-carboxamide
CID 90891307
5-chloro-N-[4-(hydroxymethyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 18453042
(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 69439131
5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69216244
5-chloro-N-[[(3S)-5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 70307360
5-chloro-N-[1-(methylamino)-3-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide
CID 10433624
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
N-[2-(dimethylamino)-2-phenylethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 4881454

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide (CID 69443354) is 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide is CN(CCN1CCS(=O)(=O)CC1)CC(CNC(=O)c1ccc(N2CCCCC2=O)cc1)NC(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is GPTOIURJPYMMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O5S2/c1-31(12-13-32-14-16-40(37,38)17-15-32)19-21(30-27(36)23-9-10-24(28)39-23)18-29-26(35)20-5-7-22(8-6-20)33-11-3-2-4-25(33)34/h5-10,21H,2-4,11-19H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide?
5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 610.20 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69443354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).