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

C19H26N4O4S — CID 7301953

IUPAC(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@H]1CSC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1
InChIInChI=1S/C19H26N4O4S/c1-3-13(2)20-17(24)16-12-28-19(21-16)7-9-22(10-8-19)18(25)14-5-4-6-15(11-14)23(26)27/h4-6,11,13,16,21H,3,7-10,12H2,1-2H3,(H,20,24)/t13-,16-/m1/s1
InChIKeyFPBXEKLMEVLNPA-CZUORRHYSA-N
MW406.51 g/mol
LogP2.15
Rot. Bonds5

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

(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 7301953) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID7301953
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@H]1CSC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1
InChIInChI=1S/C19H26N4O4S/c1-3-13(2)20-17(24)16-12-28-19(21-16)7-9-22(10-8-19)18(25)14-5-4-6-15(11-14)23(26)27/h4-6,11,13,16,21H,3,7-10,12H2,1-2H3,(H,20,24)/t13-,16-/m1/s1
InChIKeyFPBXEKLMEVLNPA-CZUORRHYSA-N
XLogP2.15
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2208187
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CID 3628956
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CID 2131820
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CID 2269293
N-[2-(benzylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283168
N-[2-(tert-butylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283818
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-3-nitrobenzamide
CID 4596240
N-[1-[(isopropylamino)carbonyl]-2-(3-nitrophenyl)vinyl]benzamide
CID 5339059
N-[1-(4-Methyl-piperazine-1-carbonyl)-2-(3-nitro-phenyl)-vinyl]-benzamide
CID 5762389
3-nitro-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 44142920

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 7301953) is (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is CC[C@@H](C)NC(=O)[C@H]1CSC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1.
What is the InChIKey of (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is FPBXEKLMEVLNPA-CZUORRHYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-3-13(2)20-17(24)16-12-28-19(21-16)7-9-22(10-8-19)18(25)14-5-4-6-15(11-14)23(26)27/h4-6,11,13,16,21H,3,7-10,12H2,1-2H3,(H,20,24)/t13-,16-/m1/s1.
What are the key properties of (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-butan-2-yl]-8-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 7301953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).