N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide

C17H18ClN5O4S — CID 171818887

IUPACN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide
SMILESCOc1c(NC(C)C)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C17H18ClN5O4S/c1-8(2)19-10-7-11(27-16(25)13(10)26-4)14(24)20-17-22-21-15(28-17)12-9(18)5-6-23(12)3/h5-8,19H,1-4H3,(H,20,22,24)
InChIKeyQZJUERPMJUMGDQ-UHFFFAOYSA-N
MW423.88 g/mol
LogP3.23
Rot. Bonds6

About N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide (PubChem CID 171818887) has the molecular formula C17H18ClN5O4S and a molecular weight of 423.88 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide
PubChem CID171818887
Molecular FormulaC17H18ClN5O4S
Molecular Weight423.88 g/mol
Exact Mass423.08
IUPAC NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide
SMILESCOc1c(NC(C)C)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C17H18ClN5O4S/c1-8(2)19-10-7-11(27-16(25)13(10)26-4)14(24)20-17-22-21-15(28-17)12-9(18)5-6-23(12)3/h5-8,19H,1-4H3,(H,20,22,24)
InChIKeyQZJUERPMJUMGDQ-UHFFFAOYSA-N
XLogP3.23
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.23
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]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide?
The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide (CID 171818887) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide.
What is the SMILES notation for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide?
The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide is COc1c(NC(C)C)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]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide?
The InChIKey is QZJUERPMJUMGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O4S/c1-8(2)19-10-7-11(27-16(25)13(10)26-4)14(24)20-17-22-21-15(28-17)12-9(18)5-6-23(12)3/h5-8,19H,1-4H3,(H,20,22,24).
What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide?
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide has a molecular weight of 423.88 g/mol, XLogP of 3.23, 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]-5-methoxy-6-oxo-4-(propan-2-ylamino)pyran-2-carboxamide is sourced from PubChem (CID 171818887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).