5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide

C22H18ClN5O3S — CID 176770071

IUPAC5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1nc(C(N)=O)sc1Oc1ccc(-n2nc3n(c2=O)[C@H](c2ccccc2)CC3)cc1Cl
InChIInChI=1S/C22H18ClN5O3S/c1-12-21(32-20(25-12)19(24)29)31-17-9-7-14(11-15(17)23)28-22(30)27-16(8-10-18(27)26-28)13-5-3-2-4-6-13/h2-7,9,11,16H,8,10H2,1H3,(H2,24,29)/t16-/m0/s1
InChIKeyXZHABWPTGAJIGP-INIZCTEOSA-N
MW467.94 g/mol
LogP3.88
Rot. Bonds5

About 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide

5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 176770071) has the molecular formula C22H18ClN5O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide
PubChem CID176770071
Molecular FormulaC22H18ClN5O3S
Molecular Weight467.94 g/mol
Exact Mass467.08
IUPAC Name5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1nc(C(N)=O)sc1Oc1ccc(-n2nc3n(c2=O)[C@H](c2ccccc2)CC3)cc1Cl
InChIInChI=1S/C22H18ClN5O3S/c1-12-21(32-20(25-12)19(24)29)31-17-9-7-14(11-15(17)23)28-22(30)27-16(8-10-18(27)26-28)13-5-3-2-4-6-13/h2-7,9,11,16H,8,10H2,1H3,(H2,24,29)/t16-/m0/s1
InChIKeyXZHABWPTGAJIGP-INIZCTEOSA-N
XLogP3.88
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 176770019
methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate
CID 172552770
2-[4-[[2-(3-amino-3-methylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-one
CID 176770015
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 95909871
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
1-[3-chloro-4-(2-chlorophenoxy)phenyl]-5-methyltetrazole
CID 16766566
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836231
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide (CID 176770071) is 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide is Cc1nc(C(N)=O)sc1Oc1ccc(-n2nc3n(c2=O)[C@H](c2ccccc2)CC3)cc1Cl.
What is the InChIKey of 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is XZHABWPTGAJIGP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18ClN5O3S/c1-12-21(32-20(25-12)19(24)29)31-17-9-7-14(11-15(17)23)28-22(30)27-16(8-10-18(27)26-28)13-5-3-2-4-6-13/h2-7,9,11,16H,8,10H2,1H3,(H2,24,29)/t16-/m0/s1.
What are the key properties of 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide?
5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 467.94 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 176770071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).