1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane

C16H26N8 — CID 124623662

IUPAC1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESC[C@@H](c1nnnn1C1CC1)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C16H26N8/c1-13(16-18-19-20-24(16)15-4-5-15)23-7-3-6-22(8-9-23)12-14-10-17-21(2)11-14/h10-11,13,15H,3-9,12H2,1-2H3/t13-/m0/s1
InChIKeyGGSBCZSLUXTAKX-ZDUSSCGKSA-N
MW330.44 g/mol
LogP1.01
Rot. Bonds5

About 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane

1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane (PubChem CID 124623662) has the molecular formula C16H26N8 and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
PubChem CID124623662
Molecular FormulaC16H26N8
Molecular Weight330.44 g/mol
Exact Mass330.23
IUPAC Name1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESC[C@@H](c1nnnn1C1CC1)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C16H26N8/c1-13(16-18-19-20-24(16)15-4-5-15)23-7-3-6-22(8-9-23)12-14-10-17-21(2)11-14/h10-11,13,15H,3-9,12H2,1-2H3/t13-/m0/s1
InChIKeyGGSBCZSLUXTAKX-ZDUSSCGKSA-N
XLogP1.01
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepane
CID 154740405
2-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 97089717
1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine
CID 1443291
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922
N-cyclohexyl-2-[4-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperazin-1-yl]-N-methylacetamide
CID 129401911
methyl 1-[1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-4-yl]triazole-4-carboxylate
CID 124623849
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 51625541
1-benzyl-4-[(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazine
CID 3208818
4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 80680049
methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate
CID 124732864
1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[[(2R)-oxan-2-yl]methoxy]piperidine
CID 124623738
2-[(2R)-4-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-2-methylpiperazin-1-yl]ethanol
CID 124864640

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane (CID 124623662) is 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane is C[C@@H](c1nnnn1C1CC1)N1CCCN(Cc2cnn(C)c2)CC1.
What is the InChIKey of 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is GGSBCZSLUXTAKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N8/c1-13(16-18-19-20-24(16)15-4-5-15)23-7-3-6-22(8-9-23)12-14-10-17-21(2)11-14/h10-11,13,15H,3-9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane?
1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 330.44 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 124623662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).