N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide

C17H19N3O5S2 — CID 95090493

IUPACN-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESCc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)CS3)no1
InChIInChI=1S/C17H19N3O5S2/c1-10-9-26-14-4-3-12(8-13(14)18-17(10)22)27(23,24)6-5-16(21)19-15-7-11(2)25-20-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,22)(H,19,20,21)/t10-/m1/s1
InChIKeyXVLVZOQHFDJODY-SNVBAGLBSA-N
MW409.49 g/mol
LogP2.47
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide

N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090493) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090493
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESCc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)CS3)no1
InChIInChI=1S/C17H19N3O5S2/c1-10-9-26-14-4-3-12(8-13(14)18-17(10)22)27(23,24)6-5-16(21)19-15-7-11(2)25-20-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,22)(H,19,20,21)/t10-/m1/s1
InChIKeyXVLVZOQHFDJODY-SNVBAGLBSA-N
XLogP2.47
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090493) is N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is Cc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)CS3)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is XVLVZOQHFDJODY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-10-9-26-14-4-3-12(8-13(14)18-17(10)22)27(23,24)6-5-16(21)19-15-7-11(2)25-20-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,22)(H,19,20,21)/t10-/m1/s1.
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 409.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).