N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C15H15N5O2S4 — CID 42208701

IUPACN-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)CCc2csc(NC(=O)c3cccs3)n2)s1
InChIInChI=1S/C15H15N5O2S4/c1-2-23-15-20-19-14(26-15)17-11(21)6-5-9-8-25-13(16-9)18-12(22)10-4-3-7-24-10/h3-4,7-8H,2,5-6H2,1H3,(H,16,18,22)(H,17,19,21)
InChIKeyCBMMJVCPSAMCSJ-UHFFFAOYSA-N
MW425.59 g/mol
LogP3.99
Rot. Bonds8

About N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42208701) has the molecular formula C15H15N5O2S4 and a molecular weight of 425.59 g/mol. Its IUPAC name is N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID42208701
Molecular FormulaC15H15N5O2S4
Molecular Weight425.59 g/mol
Exact Mass425.01
IUPAC NameN-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)CCc2csc(NC(=O)c3cccs3)n2)s1
InChIInChI=1S/C15H15N5O2S4/c1-2-23-15-20-19-14(26-15)17-11(21)6-5-9-8-25-13(16-9)18-12(22)10-4-3-7-24-10/h3-4,7-8H,2,5-6H2,1H3,(H,16,18,22)(H,17,19,21)
InChIKeyCBMMJVCPSAMCSJ-UHFFFAOYSA-N
XLogP3.99
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 2397239
N-[4-[3-(2-methylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208657
N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208698
N-[4-[3-(3,5-dimethylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208685
N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208663
N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208438
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 20939352
2-(2-anilino-1,3-thiazol-4-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 30940480
N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 20939425
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40833327
N-[4-[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208652

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42208701) is N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCSc1nnc(NC(=O)CCc2csc(NC(=O)c3cccs3)n2)s1.
What is the InChIKey of N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is CBMMJVCPSAMCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S4/c1-2-23-15-20-19-14(26-15)17-11(21)6-5-9-8-25-13(16-9)18-12(22)10-4-3-7-24-10/h3-4,7-8H,2,5-6H2,1H3,(H,16,18,22)(H,17,19,21).
What are the key properties of N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 425.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42208701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).