2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide

C17H28N4O3S — CID 91767289

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
SMILESCN1CCCN(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)CC1
InChIInChI=1S/C17H28N4O3S/c1-20-4-2-5-21(7-6-20)9-17(22)19-15-3-8-23-11-16(15)24-10-14-12-25-13-18-14/h12-13,15-16H,2-11H2,1H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyCZVSGKXOJWTRSA-HZPDHXFCSA-N
MW368.50 g/mol
LogP0.57
Rot. Bonds6

About 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide

2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide (PubChem CID 91767289) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
PubChem CID91767289
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
SMILESCN1CCCN(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)CC1
InChIInChI=1S/C17H28N4O3S/c1-20-4-2-5-21(7-6-20)9-17(22)19-15-3-8-23-11-16(15)24-10-14-12-25-13-18-14/h12-13,15-16H,2-11H2,1H3,(H,19,22)/t15-,16-/m1/s1
InChIKeyCZVSGKXOJWTRSA-HZPDHXFCSA-N
XLogP0.57
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide (CID 91767289) is 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide is CN1CCCN(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The InChIKey is CZVSGKXOJWTRSA-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-20-4-2-5-21(7-6-20)9-17(22)19-15-3-8-23-11-16(15)24-10-14-12-25-13-18-14/h12-13,15-16H,2-11H2,1H3,(H,19,22)/t15-,16-/m1/s1.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide has a molecular weight of 368.50 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide is sourced from PubChem (CID 91767289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).