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

C18H26N6OS — CID 129342371

IUPACN-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2nc(C(C)C)ns2)CC1
InChIInChI=1S/C18H26N6OS/c1-13(2)17-21-18(26-22-17)23-7-4-5-16(6-8-23)24(14(3)25)11-15-9-19-12-20-10-15/h9-10,12-13,16H,4-8,11H2,1-3H3/t16-/m0/s1
InChIKeySYZXLNIGYRGRIS-INIZCTEOSA-N
MW374.51 g/mol
LogP2.86
Rot. Bonds5

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

N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129342371) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129342371
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC NameN-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2nc(C(C)C)ns2)CC1
InChIInChI=1S/C18H26N6OS/c1-13(2)17-21-18(26-22-17)23-7-4-5-16(6-8-23)24(14(3)25)11-15-9-19-12-20-10-15/h9-10,12-13,16H,4-8,11H2,1-3H3/t16-/m0/s1
InChIKeySYZXLNIGYRGRIS-INIZCTEOSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129342371) is N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2nc(C(C)C)ns2)CC1.
What is the InChIKey of N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is SYZXLNIGYRGRIS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-13(2)17-21-18(26-22-17)23-7-4-5-16(6-8-23)24(14(3)25)11-15-9-19-12-20-10-15/h9-10,12-13,16H,4-8,11H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 374.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129342371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).