N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide

C18H24N6O4S — CID 124999454

IUPACN-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(N)nc(C)c1CC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1
InChIInChI=1S/C18H24N6O4S/c1-11-13(12(2)23-17(19)22-11)5-15(25)24-3-4-28-9-18(27,8-24)7-20-16(26)14-6-29-10-21-14/h6,10,27H,3-5,7-9H2,1-2H3,(H,20,26)(H2,19,22,23)/t18-/m1/s1
InChIKeyRPABJLDAHJSSGA-GOSISDBHSA-N
MW420.50 g/mol
LogP-0.31
Rot. Bonds5

About N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide

N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 124999454) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID124999454
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC NameN-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(N)nc(C)c1CC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1
InChIInChI=1S/C18H24N6O4S/c1-11-13(12(2)23-17(19)22-11)5-15(25)24-3-4-28-9-18(27,8-24)7-20-16(26)14-6-29-10-21-14/h6,10,27H,3-5,7-9H2,1-2H3,(H,20,26)(H2,19,22,23)/t18-/m1/s1
InChIKeyRPABJLDAHJSSGA-GOSISDBHSA-N
XLogP-0.31
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 125006523
N-[[6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide
CID 110118833
N-[[4-(2-amino-6-methylpyrimidine-4-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110122167
N-[(3-methoxyoxolan-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 104708938
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
CID 70788494
N-[[(6R)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124954161
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-1,3-thiazole-4-carboxamide
CID 65124143
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 95719356
N-[[4-(2H-benzotriazole-5-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110123012
N-[[1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 137214476
N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124976970
N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 155983777

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide (CID 124999454) is N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide is Cc1nc(N)nc(C)c1CC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1.
What is the InChIKey of N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RPABJLDAHJSSGA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-11-13(12(2)23-17(19)22-11)5-15(25)24-3-4-28-9-18(27,8-24)7-20-16(26)14-6-29-10-21-14/h6,10,27H,3-5,7-9H2,1-2H3,(H,20,26)(H2,19,22,23)/t18-/m1/s1.
What are the key properties of N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide?
N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 420.50 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 124999454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).