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

C18H25N5OS — CID 129334958

IUPACN-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cnc(C)s2)CC1
InChIInChI=1S/C18H25N5OS/c1-14-21-10-18(25-14)12-22-6-3-4-17(5-7-22)23(15(2)24)11-16-8-19-13-20-9-16/h8-10,13,17H,3-7,11-12H2,1-2H3/t17-/m0/s1
InChIKeyHXZHYHQVLMXADV-KRWDZBQOSA-N
MW359.50 g/mol
LogP2.64
Rot. Bonds5

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

N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129334958) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129334958
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC NameN-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cnc(C)s2)CC1
InChIInChI=1S/C18H25N5OS/c1-14-21-10-18(25-14)12-22-6-3-4-17(5-7-22)23(15(2)24)11-16-8-19-13-20-9-16/h8-10,13,17H,3-7,11-12H2,1-2H3/t17-/m0/s1
InChIKeyHXZHYHQVLMXADV-KRWDZBQOSA-N
XLogP2.64
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129334958) is N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cnc(C)s2)CC1.
What is the InChIKey of N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is HXZHYHQVLMXADV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-14-21-10-18(25-14)12-22-6-3-4-17(5-7-22)23(15(2)24)11-16-8-19-13-20-9-16/h8-10,13,17H,3-7,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 359.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129334958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).