[(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C20H33N5O3 — CID 164632720

IUPAC[(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCc1nc([C@@H]2CCN(C(=O)C3CCOCC3)CCN2CC2CCOCC2)n[nH]1
InChIInChI=1S/C20H33N5O3/c1-15-21-19(23-22-15)18-2-7-24(20(26)17-5-12-28-13-6-17)8-9-25(18)14-16-3-10-27-11-4-16/h16-18H,2-14H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyNRVUXESQFQVYQQ-SFHVURJKSA-N
MW391.52 g/mol
LogP1.54
Rot. Bonds4

About [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 164632720) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID164632720
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name[(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCc1nc([C@@H]2CCN(C(=O)C3CCOCC3)CCN2CC2CCOCC2)n[nH]1
InChIInChI=1S/C20H33N5O3/c1-15-21-19(23-22-15)18-2-7-24(20(26)17-5-12-28-13-6-17)8-9-25(18)14-16-3-10-27-11-4-16/h16-18H,2-14H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyNRVUXESQFQVYQQ-SFHVURJKSA-N
XLogP1.54
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 164632720) is [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is Cc1nc([C@@H]2CCN(C(=O)C3CCOCC3)CCN2CC2CCOCC2)n[nH]1.
What is the InChIKey of [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is NRVUXESQFQVYQQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-15-21-19(23-22-15)18-2-7-24(20(26)17-5-12-28-13-6-17)8-9-25(18)14-16-3-10-27-11-4-16/h16-18H,2-14H2,1H3,(H,21,22,23)/t18-/m0/s1.
What are the key properties of [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 391.52 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 164632720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).