4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide

C14H9N5O4S2 — CID 171819177

IUPAC4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(N)cc(C(=O)Nc2nnc(-c3cscc3C#N)s2)oc1=O
InChIInChI=1S/C14H9N5O4S2/c1-22-10-8(16)2-9(23-13(10)21)11(20)17-14-19-18-12(25-14)7-5-24-4-6(7)3-15/h2,4-5H,16H2,1H3,(H,17,19,20)
InChIKeyONKVMDCNMVLFQW-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.93
Rot. Bonds4

About 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide

4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171819177) has the molecular formula C14H9N5O4S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide
PubChem CID171819177
Molecular FormulaC14H9N5O4S2
Molecular Weight375.39 g/mol
Exact Mass375.01
IUPAC Name4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(N)cc(C(=O)Nc2nnc(-c3cscc3C#N)s2)oc1=O
InChIInChI=1S/C14H9N5O4S2/c1-22-10-8(16)2-9(23-13(10)21)11(20)17-14-19-18-12(25-14)7-5-24-4-6(7)3-15/h2,4-5H,16H2,1H3,(H,17,19,20)
InChIKeyONKVMDCNMVLFQW-UHFFFAOYSA-N
XLogP1.93
TPSA144.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
CID 172588904
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen
CID 171819225
4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
CID 172588758
N-[5-(3-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxypropan-2-yl]amino]-6-oxopyran-2-carboxamide
CID 171818899
N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
CID 171819091
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide
CID 174342262
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide
CID 171819079
N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
CID 172588729
4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane
CID 171819173
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide
CID 174343742
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
CID 174342811
4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
CID 171818961

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide?
The IUPAC name of 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide (CID 171819177) is 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide.
What is the SMILES notation for 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide?
The canonical SMILES for 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide is COc1c(N)cc(C(=O)Nc2nnc(-c3cscc3C#N)s2)oc1=O.
What is the InChIKey of 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide?
The InChIKey is ONKVMDCNMVLFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O4S2/c1-22-10-8(16)2-9(23-13(10)21)11(20)17-14-19-18-12(25-14)7-5-24-4-6(7)3-15/h2,4-5H,16H2,1H3,(H,17,19,20).
What are the key properties of 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide?
4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-(4-cyanothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).