N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide

C22H22ClN5O2S — CID 70883750

IUPACN-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
SMILESCN1CCCN=C1c1ccc(C(=O)NC2=C(C(=O)Nc3ccc(Cl)cn3)SCC2)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-28-11-2-10-24-20(28)14-3-5-15(6-4-14)21(29)26-17-9-12-31-19(17)22(30)27-18-8-7-16(23)13-25-18/h3-8,13H,2,9-12H2,1H3,(H,26,29)(H,25,27,30)
InChIKeyHCSKASLERCQDAU-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.53
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide

N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide (PubChem CID 70883750) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
PubChem CID70883750
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC NameN-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
SMILESCN1CCCN=C1c1ccc(C(=O)NC2=C(C(=O)Nc3ccc(Cl)cn3)SCC2)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-28-11-2-10-24-20(28)14-3-5-15(6-4-14)21(29)26-17-9-12-31-19(17)22(30)27-18-8-7-16(23)13-25-18/h3-8,13H,2,9-12H2,1H3,(H,26,29)(H,25,27,30)
InChIKeyHCSKASLERCQDAU-UHFFFAOYSA-N
XLogP3.53
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10162145
3,5-dichloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10207342
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide
CID 148805295
CID 88883182
CID 88883182
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 11192742
N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 11376092
N-[4-chloro-2-(dimethylamino)phenyl]-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
CID 70670824
N-(5-fluoro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 20747498
N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 162069511
5-fluoro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 70670957
N-(4-chlorophenyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 18728030
N-(4-chloro-2-fluorophenyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 18727930

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide (CID 70883750) is N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide is CN1CCCN=C1c1ccc(C(=O)NC2=C(C(=O)Nc3ccc(Cl)cn3)SCC2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is HCSKASLERCQDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-28-11-2-10-24-20(28)14-3-5-15(6-4-14)21(29)26-17-9-12-31-19(17)22(30)27-18-8-7-16(23)13-25-18/h3-8,13H,2,9-12H2,1H3,(H,26,29)(H,25,27,30).
What are the key properties of N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-4-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 70883750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).