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

C23H36N3O2S+ — CID 7217057

IUPAC(3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CSC2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)[NH2+]1
InChIInChI=1S/C23H35N3O2S/c1-6-16(2)24-20(27)19-15-29-23(25-19)11-13-26(14-12-23)21(28)17-7-9-18(10-8-17)22(3,4)5/h7-10,16,19,25H,6,11-15H2,1-5H3,(H,24,27)/p+1/t16-,19-/m0/s1
InChIKeyWGSOSBMPUFHWEE-LPHOPBHVSA-O
MW418.63 g/mol
LogP2.51
Rot. Bonds4

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

(3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide (PubChem CID 7217057) has the molecular formula C23H36N3O2S+ and a molecular weight of 418.63 g/mol. Its IUPAC name is (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
PubChem CID7217057
Molecular FormulaC23H36N3O2S+
Molecular Weight418.63 g/mol
Exact Mass418.25
IUPAC Name(3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CSC2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)[NH2+]1
InChIInChI=1S/C23H35N3O2S/c1-6-16(2)24-20(27)19-15-29-23(25-19)11-13-26(14-12-23)21(28)17-7-9-18(10-8-17)22(3,4)5/h7-10,16,19,25H,6,11-15H2,1-5H3,(H,24,27)/p+1/t16-,19-/m0/s1
InChIKeyWGSOSBMPUFHWEE-LPHOPBHVSA-O
XLogP2.51
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2S)-butan-2-yl]-8-(3-chlorobenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
CID 7415000
(4R)-N-[(2S)-butan-2-yl]-3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 93041089
N-butan-2-yl-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745410
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251479
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 7339020
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 7301953
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
N-[(2S)-butan-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 39992604
4-tert-butyl-N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]benzamide
CID 108561415

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide (CID 7217057) is (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide is CC[C@H](C)NC(=O)[C@@H]1CSC2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)[NH2+]1.
What is the InChIKey of (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The InChIKey is WGSOSBMPUFHWEE-LPHOPBHVSA-O. The full InChI is InChI=1S/C23H35N3O2S/c1-6-16(2)24-20(27)19-15-29-23(25-19)11-13-26(14-12-23)21(28)17-7-9-18(10-8-17)22(3,4)5/h7-10,16,19,25H,6,11-15H2,1-5H3,(H,24,27)/p+1/t16-,19-/m0/s1.
What are the key properties of (3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
(3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide has a molecular weight of 418.63 g/mol, XLogP of 2.51, 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-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 7217057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).