N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide

C22H28N4O4S2 — CID 40833315

IUPACN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-2-3-4-14-5-7-15(8-6-14)20(28)24-21-25-26-22(32-21)31-12-19(27)23-16-9-10-17-18(11-16)30-13-29-17/h9-11,14-15H,2-8,12-13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyZZGAHWMLQGQWAC-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.93
Rot. Bonds9

About N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide

N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide (PubChem CID 40833315) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
PubChem CID40833315
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-2-3-4-14-5-7-15(8-6-14)20(28)24-21-25-26-22(32-21)31-12-19(27)23-16-9-10-17-18(11-16)30-13-29-17/h9-11,14-15H,2-8,12-13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyZZGAHWMLQGQWAC-UHFFFAOYSA-N
XLogP4.93
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
CID 40833321
4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
CID 44956893
4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
CID 40833312
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
4-butoxy-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833017
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1462681
N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220484
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
CID 4289230
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 18561101
N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40832662
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 3220489
4-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832968

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide (CID 40833315) is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)CC1.
What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide?
The InChIKey is ZZGAHWMLQGQWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-2-3-4-14-5-7-15(8-6-14)20(28)24-21-25-26-22(32-21)31-12-19(27)23-16-9-10-17-18(11-16)30-13-29-17/h9-11,14-15H,2-8,12-13H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide?
N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 40833315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).