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

C21H24ClN5O5S — CID 171818973

IUPACN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC(C)[C@H]2CCC[C@H]2O)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C21H24ClN5O5S/c1-10(11-5-4-6-14(11)28)23-13-9-15(32-20(30)17(13)31-3)18(29)24-21-26-25-19(33-21)16-12(22)7-8-27(16)2/h7-11,14,23,28H,4-6H2,1-3H3,(H,24,26,29)/t10?,11-,14-/m1/s1
InChIKeyUFWDWRLQZYILEJ-MDLDFJCZSA-N
MW493.97 g/mol
LogP3.37
Rot. Bonds7

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

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171818973) has the molecular formula C21H24ClN5O5S and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide
PubChem CID171818973
Molecular FormulaC21H24ClN5O5S
Molecular Weight493.97 g/mol
Exact Mass493.12
IUPAC NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC(C)[C@H]2CCC[C@H]2O)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C21H24ClN5O5S/c1-10(11-5-4-6-14(11)28)23-13-9-15(32-20(30)17(13)31-3)18(29)24-21-26-25-19(33-21)16-12(22)7-8-27(16)2/h7-11,14,23,28H,4-6H2,1-3H3,(H,24,26,29)/t10?,11-,14-/m1/s1
InChIKeyUFWDWRLQZYILEJ-MDLDFJCZSA-N
XLogP3.37
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-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-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-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-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide (CID 171818973) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-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-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-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-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide is COc1c(NC(C)[C@H]2CCC[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-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide?
The InChIKey is UFWDWRLQZYILEJ-MDLDFJCZSA-N. The full InChI is InChI=1S/C21H24ClN5O5S/c1-10(11-5-4-6-14(11)28)23-13-9-15(32-20(30)17(13)31-3)18(29)24-21-26-25-19(33-21)16-12(22)7-8-27(16)2/h7-11,14,23,28H,4-6H2,1-3H3,(H,24,26,29)/t10?,11-,14-/m1/s1.
What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide?
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 3.37, 7 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-[1-[(1R,2R)-2-hydroxycyclopentyl]ethylamino]-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).