(3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide

C19H27ClN3O2S+ — CID 7415000

IUPAC(3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CSC2(CCN(C(=O)c3cccc(Cl)c3)CC2)[NH2+]1
InChIInChI=1S/C19H26ClN3O2S/c1-3-13(2)21-17(24)16-12-26-19(22-16)7-9-23(10-8-19)18(25)14-5-4-6-15(20)11-14/h4-6,11,13,16,22H,3,7-10,12H2,1-2H3,(H,21,24)/p+1/t13-,16-/m0/s1
InChIKeyGNJDNUGUBWQPPR-BBRMVZONSA-O
MW396.96 g/mol
LogP1.87
Rot. Bonds4

About (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide

(3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide (PubChem CID 7415000) has the molecular formula C19H27ClN3O2S+ and a molecular weight of 396.96 g/mol. Its IUPAC name is (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
PubChem CID7415000
Molecular FormulaC19H27ClN3O2S+
Molecular Weight396.96 g/mol
Exact Mass396.15
IUPAC Name(3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CSC2(CCN(C(=O)c3cccc(Cl)c3)CC2)[NH2+]1
InChIInChI=1S/C19H26ClN3O2S/c1-3-13(2)21-17(24)16-12-26-19(22-16)7-9-23(10-8-19)18(25)14-5-4-6-15(20)11-14/h4-6,11,13,16,22H,3,7-10,12H2,1-2H3,(H,21,24)/p+1/t13-,16-/m0/s1
InChIKeyGNJDNUGUBWQPPR-BBRMVZONSA-O
XLogP1.87
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide (CID 7415000) is (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide is CC[C@H](C)NC(=O)[C@@H]1CSC2(CCN(C(=O)c3cccc(Cl)c3)CC2)[NH2+]1.
What is the InChIKey of (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The InChIKey is GNJDNUGUBWQPPR-BBRMVZONSA-O. The full InChI is InChI=1S/C19H26ClN3O2S/c1-3-13(2)21-17(24)16-12-26-19(22-16)7-9-23(10-8-19)18(25)14-5-4-6-15(20)11-14/h4-6,11,13,16,22H,3,7-10,12H2,1-2H3,(H,21,24)/p+1/t13-,16-/m0/s1.
What are the key properties of (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
(3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide has a molecular weight of 396.96 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 7415000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).