N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

C22H21N5OS — CID 95046415

IUPACN,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide
SMILESCc1csc([C@@H](C)N(C)C(=O)c2cc(-c3cncnc3)nc3c(C)cccc23)n1
InChIInChI=1S/C22H21N5OS/c1-13-6-5-7-17-18(8-19(26-20(13)17)16-9-23-12-24-10-16)22(28)27(4)15(3)21-25-14(2)11-29-21/h5-12,15H,1-4H3/t15-/m1/s1
InChIKeyMFKXRJVNXCRIAZ-OAHLLOKOSA-N
MW403.51 g/mol
LogP4.60
Rot. Bonds4

About N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide (PubChem CID 95046415) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide
PubChem CID95046415
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide
SMILESCc1csc([C@@H](C)N(C)C(=O)c2cc(-c3cncnc3)nc3c(C)cccc23)n1
InChIInChI=1S/C22H21N5OS/c1-13-6-5-7-17-18(8-19(26-20(13)17)16-9-23-12-24-10-16)22(28)27(4)15(3)21-25-14(2)11-29-21/h5-12,15H,1-4H3/t15-/m1/s1
InChIKeyMFKXRJVNXCRIAZ-OAHLLOKOSA-N
XLogP4.60
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,8-dimethyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide
CID 95046413
N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide
CID 95047030
N,8-dimethyl-N-propan-2-yl-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide
CID 46999362
N,2-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 20655939
8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 4746270
N,2,6,8-tetramethyl-N-[1-(1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
CID 70713626
N-benzyl-8-methyl-2-phenylquinoline-4-carboxamide
CID 3639002
3-benzhydryl-N-methyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 26353558
N,8-dimethyl-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 46999144
N,3-dimethyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-oxoquinazoline-7-carboxamide
CID 99930856
N,3-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-oxoquinazoline-7-carboxamide
CID 99930855
2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 5202236

Frequently Asked Questions

What is the IUPAC name of N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
The IUPAC name of N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide (CID 95046415) is N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide.
What is the SMILES notation for N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
The canonical SMILES for N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide is Cc1csc([C@@H](C)N(C)C(=O)c2cc(-c3cncnc3)nc3c(C)cccc23)n1.
What is the InChIKey of N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
The InChIKey is MFKXRJVNXCRIAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-6-5-7-17-18(8-19(26-20(13)17)16-9-23-12-24-10-16)22(28)27(4)15(3)21-25-14(2)11-29-21/h5-12,15H,1-4H3/t15-/m1/s1.
What are the key properties of N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-dimethyl-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide is sourced from PubChem (CID 95046415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).