N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C23H29ClN4O4S — CID 5003347

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)c(OC)cc1Cl
InChIInChI=1S/C23H29ClN4O4S/c1-14-20(15(2)32-26-14)21(29)27-8-5-23(6-9-27)7-10-28(13-23)22(33)25-17-12-18(30-3)16(24)11-19(17)31-4/h11-12H,5-10,13H2,1-4H3,(H,25,33)
InChIKeyMNWNBPDJCCKEDK-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.29
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 5003347) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID5003347
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)c(OC)cc1Cl
InChIInChI=1S/C23H29ClN4O4S/c1-14-20(15(2)32-26-14)21(29)27-8-5-23(6-9-27)7-10-28(13-23)22(33)25-17-12-18(30-3)16(24)11-19(17)31-4/h11-12H,5-10,13H2,1-4H3,(H,25,33)
InChIKeyMNWNBPDJCCKEDK-UHFFFAOYSA-N
XLogP4.29
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3793873
N-(4-chloro-2,5-dimethoxyphenyl)-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 110864454
methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate
CID 3868868
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
CID 3787130
(2-benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3234594
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23966556
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 134074221
N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110692030
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 71706126
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2741374

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 5003347) is N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is COc1cc(NC(=S)N2CCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is MNWNBPDJCCKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-14-20(15(2)32-26-14)21(29)27-8-5-23(6-9-27)7-10-28(13-23)22(33)25-17-12-18(30-3)16(24)11-19(17)31-4/h11-12H,5-10,13H2,1-4H3,(H,25,33).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 493.03 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 5003347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).