N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide

C18H18ClN5O4S — CID 171818863

IUPACN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC2CCC2)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C18H18ClN5O4S/c1-24-7-6-10(19)13(24)16-22-23-18(29-16)21-15(25)12-8-11(20-9-4-3-5-9)14(27-2)17(26)28-12/h6-9,20H,3-5H2,1-2H3,(H,21,23,25)
InChIKeyZWUDDSHUNCDFLI-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.38
Rot. Bonds6

About N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171818863) has the molecular formula C18H18ClN5O4S and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide
PubChem CID171818863
Molecular FormulaC18H18ClN5O4S
Molecular Weight435.89 g/mol
Exact Mass435.08
IUPAC NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC2CCC2)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C18H18ClN5O4S/c1-24-7-6-10(19)13(24)16-22-23-18(29-16)21-15(25)12-8-11(20-9-4-3-5-9)14(27-2)17(26)28-12/h6-9,20H,3-5H2,1-2H3,(H,21,23,25)
InChIKeyZWUDDSHUNCDFLI-UHFFFAOYSA-N
XLogP3.38
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide?
The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide (CID 171818863) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide.
What is the SMILES notation for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide?
The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide is COc1c(NC2CCC2)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O.
What is the InChIKey of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide?
The InChIKey is ZWUDDSHUNCDFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4S/c1-24-7-6-10(19)13(24)16-22-23-18(29-16)21-15(25)12-8-11(20-9-4-3-5-9)14(27-2)17(26)28-12/h6-9,20H,3-5H2,1-2H3,(H,21,23,25).
What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide?
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 435.89 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(cyclobutylamino)-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171818863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).