(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C20H26N2O6S2 — CID 95090292

IUPAC(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)ccc2S1
InChIInChI=1S/C20H26N2O6S2/c1-14-12-18(23)21-16-13-15(2-3-17(16)29-14)30(25,26)11-4-19(24)22-7-5-20(6-8-22)27-9-10-28-20/h2-3,13-14H,4-12H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyQRHWNDSLMGWFPW-AWEZNQCLSA-N
MW454.57 g/mol
LogP2.04
Rot. Bonds4

About (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 95090292) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID95090292
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)ccc2S1
InChIInChI=1S/C20H26N2O6S2/c1-14-12-18(23)21-16-13-15(2-3-17(16)29-14)30(25,26)11-4-19(24)22-7-5-20(6-8-22)27-9-10-28-20/h2-3,13-14H,4-12H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyQRHWNDSLMGWFPW-AWEZNQCLSA-N
XLogP2.04
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 95090292) is (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is C[C@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)ccc2S1.
What is the InChIKey of (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is QRHWNDSLMGWFPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-14-12-18(23)21-16-13-15(2-3-17(16)29-14)30(25,26)11-4-19(24)22-7-5-20(6-8-22)27-9-10-28-20/h2-3,13-14H,4-12H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 454.57 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 95090292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).