1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

C16H18N8O2S — CID 137336857

IUPAC1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCN(C(=O)c2cn[nH]c2-n2cnnn2)CC1
InChIInChI=1S/C16H18N8O2S/c25-14(8-12-2-7-27-10-12)22-3-1-4-23(6-5-22)16(26)13-9-17-19-15(13)24-11-18-20-21-24/h2,7,9-11H,1,3-6,8H2,(H,17,19)
InChIKeyBUHKBJFGWBZKCM-UHFFFAOYSA-N
MW386.44 g/mol
LogP0.36
Rot. Bonds4

About 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (PubChem CID 137336857) has the molecular formula C16H18N8O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
PubChem CID137336857
Molecular FormulaC16H18N8O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC Name1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCN(C(=O)c2cn[nH]c2-n2cnnn2)CC1
InChIInChI=1S/C16H18N8O2S/c25-14(8-12-2-7-27-10-12)22-3-1-4-23(6-5-22)16(26)13-9-17-19-15(13)24-11-18-20-21-24/h2,7,9-11H,1,3-6,8H2,(H,17,19)
InChIKeyBUHKBJFGWBZKCM-UHFFFAOYSA-N
XLogP0.36
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 137343954
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 95554976
(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 72859321
pyrrolidin-1-yl-[(1R,6S,8R)-3-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3-azabicyclo[4.2.0]octan-8-yl]methanone
CID 169416219
1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-thiophen-3-ylethanone
CID 136527078
N-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 91765551
[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 95717775
[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 45210321
4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one
CID 56873090
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91837480
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (CID 137336857) is 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCN(C(=O)c2cn[nH]c2-n2cnnn2)CC1.
What is the InChIKey of 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is BUHKBJFGWBZKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O2S/c25-14(8-12-2-7-27-10-12)22-3-1-4-23(6-5-22)16(26)13-9-17-19-15(13)24-11-18-20-21-24/h2,7,9-11H,1,3-6,8H2,(H,17,19).
What are the key properties of 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 386.44 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 137336857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).