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

C21H26ClN5O5S — CID 171819061

IUPACN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCCCC[C@@H](O)CCNc1cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc(=O)c1OC
InChIInChI=1S/C21H26ClN5O5S/c1-4-5-6-12(28)7-9-23-14-11-15(32-20(30)17(14)31-3)18(29)24-21-26-25-19(33-21)16-13(22)8-10-27(16)2/h8,10-12,23,28H,4-7,9H2,1-3H3,(H,24,26,29)/t12-/m1/s1
InChIKeyQOBLQTHLFFQKFE-GFCCVEGCSA-N
MW495.99 g/mol
LogP3.76
Rot. Bonds11

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

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171819061) has the molecular formula C21H26ClN5O5S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]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-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
PubChem CID171819061
Molecular FormulaC21H26ClN5O5S
Molecular Weight495.99 g/mol
Exact Mass495.13
IUPAC NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCCCC[C@@H](O)CCNc1cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc(=O)c1OC
InChIInChI=1S/C21H26ClN5O5S/c1-4-5-6-12(28)7-9-23-14-11-15(32-20(30)17(14)31-3)18(29)24-21-26-25-19(33-21)16-13(22)8-10-27(16)2/h8,10-12,23,28H,4-7,9H2,1-3H3,(H,24,26,29)/t12-/m1/s1
InChIKeyQOBLQTHLFFQKFE-GFCCVEGCSA-N
XLogP3.76
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]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-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide (CID 171819061) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]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-[[(3R)-3-hydroxyheptyl]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-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide is CCCC[C@@H](O)CCNc1cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc(=O)c1OC.
What is the InChIKey of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?
The InChIKey is QOBLQTHLFFQKFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H26ClN5O5S/c1-4-5-6-12(28)7-9-23-14-11-15(32-20(30)17(14)31-3)18(29)24-21-26-25-19(33-21)16-13(22)8-10-27(16)2/h8,10-12,23,28H,4-7,9H2,1-3H3,(H,24,26,29)/t12-/m1/s1.
What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 3.76, 11 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-[[(3R)-3-hydroxyheptyl]amino]-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).