N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C20H27N5OS — CID 129338768

IUPACN-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2cnc(C3CC3)s2)CC1
InChIInChI=1S/C20H27N5OS/c1-15(26)25(12-16-9-21-14-22-10-16)18-3-2-7-24(8-6-18)13-19-11-23-20(27-19)17-4-5-17/h9-11,14,17-18H,2-8,12-13H2,1H3/t18-/m1/s1
InChIKeyNPCYXXAQEDBRDB-GOSISDBHSA-N
MW385.54 g/mol
LogP3.21
Rot. Bonds6

About N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129338768) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129338768
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2cnc(C3CC3)s2)CC1
InChIInChI=1S/C20H27N5OS/c1-15(26)25(12-16-9-21-14-22-10-16)18-3-2-7-24(8-6-18)13-19-11-23-20(27-19)17-4-5-17/h9-11,14,17-18H,2-8,12-13H2,1H3/t18-/m1/s1
InChIKeyNPCYXXAQEDBRDB-GOSISDBHSA-N
XLogP3.21
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129338768) is N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2cnc(C3CC3)s2)CC1.
What is the InChIKey of N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is NPCYXXAQEDBRDB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-15(26)25(12-16-9-21-14-22-10-16)18-3-2-7-24(8-6-18)13-19-11-23-20(27-19)17-4-5-17/h9-11,14,17-18H,2-8,12-13H2,1H3/t18-/m1/s1.
What are the key properties of N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 385.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129338768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).