1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H29N5OS — CID 56867966

IUPAC1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCCN(CC3CC3)C(C(C)C)C2)n[nH]1
InChIInChI=1S/C17H29N5OS/c1-12(2)15-10-22(8-4-7-21(15)9-14-5-6-14)16(23)11-24-17-18-13(3)19-20-17/h12,14-15H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyUEYFTEWBFOACOA-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.17
Rot. Bonds6

About 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 56867966) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID56867966
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC Name1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCCN(CC3CC3)C(C(C)C)C2)n[nH]1
InChIInChI=1S/C17H29N5OS/c1-12(2)15-10-22(8-4-7-21(15)9-14-5-6-14)16(23)11-24-17-18-13(3)19-20-17/h12,14-15H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyUEYFTEWBFOACOA-UHFFFAOYSA-N
XLogP2.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 56867966) is 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CCCN(CC3CC3)C(C(C)C)C2)n[nH]1.
What is the InChIKey of 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is UEYFTEWBFOACOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-12(2)15-10-22(8-4-7-21(15)9-14-5-6-14)16(23)11-24-17-18-13(3)19-20-17/h12,14-15H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 351.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 56867966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).