(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

C24H37N3O2S — CID 7339020

IUPAC(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C(=O)N[C@@H](C)CC)CS3)cc1
InChIInChI=1S/C24H37N3O2S/c1-4-6-7-8-19-9-11-20(12-10-19)23(29)27-15-13-24(14-16-27)26-21(17-30-24)22(28)25-18(3)5-2/h9-12,18,21,26H,4-8,13-17H2,1-3H3,(H,25,28)/t18-,21+/m0/s1
InChIKeyGIGSWRKVWYUGGR-GHTZIAJQSA-N
MW431.65 g/mol
LogP3.97
Rot. Bonds8

About (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 7339020) has the molecular formula C24H37N3O2S and a molecular weight of 431.65 g/mol. Its IUPAC name is (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID7339020
Molecular FormulaC24H37N3O2S
Molecular Weight431.65 g/mol
Exact Mass431.26
IUPAC Name(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C(=O)N[C@@H](C)CC)CS3)cc1
InChIInChI=1S/C24H37N3O2S/c1-4-6-7-8-19-9-11-20(12-10-19)23(29)27-15-13-24(14-16-27)26-21(17-30-24)22(28)25-18(3)5-2/h9-12,18,21,26H,4-8,13-17H2,1-3H3,(H,25,28)/t18-,21+/m0/s1
InChIKeyGIGSWRKVWYUGGR-GHTZIAJQSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 7301953
N-butan-2-yl-8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775612
N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 4013988
N-butan-2-yl-8-octylsulfonyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 3428060
8-(4-methylbenzoyl)-N-(2-phenylethyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 4242323
(3R)-N-[(2S)-butan-2-yl]-8-(4-tert-butylbenzoyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
CID 7217057
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 4204217
8-(2,4-dichlorobenzoyl)-N-(2-methylpropyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775796
[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
CID 4695603

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 7339020) is (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is CCCCCc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C(=O)N[C@@H](C)CC)CS3)cc1.
What is the InChIKey of (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is GIGSWRKVWYUGGR-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H37N3O2S/c1-4-6-7-8-19-9-11-20(12-10-19)23(29)27-15-13-24(14-16-27)26-21(17-30-24)22(28)25-18(3)5-2/h9-12,18,21,26H,4-8,13-17H2,1-3H3,(H,25,28)/t18-,21+/m0/s1.
What are the key properties of (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 431.65 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-butan-2-yl]-8-(4-pentylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 7339020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).