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

C18H18ClN5O5S — CID 171818947

IUPACN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC2CC[C@H]2O)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C18H18ClN5O5S/c1-24-6-5-8(19)13(24)16-22-23-18(30-16)21-15(26)12-7-10(14(28-2)17(27)29-12)20-9-3-4-11(9)25/h5-7,9,11,20,25H,3-4H2,1-2H3,(H,21,23,26)/t9?,11-/m1/s1
InChIKeyNKACZFXSDFPKJT-HCCKASOXSA-N
MW451.89 g/mol
LogP2.35
Rot. Bonds6

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

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171818947) has the molecular formula C18H18ClN5O5S and a molecular weight of 451.89 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
PubChem CID171818947
Molecular FormulaC18H18ClN5O5S
Molecular Weight451.89 g/mol
Exact Mass451.07
IUPAC NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC2CC[C@H]2O)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C18H18ClN5O5S/c1-24-6-5-8(19)13(24)16-22-23-18(30-16)21-15(26)12-7-10(14(28-2)17(27)29-12)20-9-3-4-11(9)25/h5-7,9,11,20,25H,3-4H2,1-2H3,(H,21,23,26)/t9?,11-/m1/s1
InChIKeyNKACZFXSDFPKJT-HCCKASOXSA-N
XLogP2.35
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide with MolForge

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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-[[(2R)-2-hydroxycyclobutyl]amino]-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-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide (CID 171818947) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-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-[[(2R)-2-hydroxycyclobutyl]amino]-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-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide is COc1c(NC2CC[C@H]2O)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-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?
The InChIKey is NKACZFXSDFPKJT-HCCKASOXSA-N. The full InChI is InChI=1S/C18H18ClN5O5S/c1-24-6-5-8(19)13(24)16-22-23-18(30-16)21-15(26)12-7-10(14(28-2)17(27)29-12)20-9-3-4-11(9)25/h5-7,9,11,20,25H,3-4H2,1-2H3,(H,21,23,26)/t9?,11-/m1/s1.
What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 451.89 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[(2R)-2-hydroxycyclobutyl]amino]-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171818947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).