2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole

C14H17BrN4O2S3 — CID 133383652

IUPAC2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc(Br)s1)N1CCCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C14H17BrN4O2S3/c15-11-4-5-12(22-11)24(20,21)19-7-1-6-18(8-9-19)14-17-16-13(23-14)10-2-3-10/h4-5,10H,1-3,6-9H2
InChIKeyBIEXJNWWKFMPMH-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.14
Rot. Bonds4

About 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole

2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole (PubChem CID 133383652) has the molecular formula C14H17BrN4O2S3 and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
PubChem CID133383652
Molecular FormulaC14H17BrN4O2S3
Molecular Weight449.42 g/mol
Exact Mass447.97
IUPAC Name2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc(Br)s1)N1CCCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C14H17BrN4O2S3/c15-11-4-5-12(22-11)24(20,21)19-7-1-6-18(8-9-19)14-17-16-13(23-14)10-2-3-10/h4-5,10H,1-3,6-9H2
InChIKeyBIEXJNWWKFMPMH-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133382414
1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335073
2-cyclopropyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133381641
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
2-cyclopropyl-5-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133382033
2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365790
2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 133382506
2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 71850455
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane
CID 133375031
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane
CID 133421035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole (CID 133383652) is 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole is O=S(=O)(c1ccc(Br)s1)N1CCCN(c2nnc(C3CC3)s2)CC1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole?
The InChIKey is BIEXJNWWKFMPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S3/c15-11-4-5-12(22-11)24(20,21)19-7-1-6-18(8-9-19)14-17-16-13(23-14)10-2-3-10/h4-5,10H,1-3,6-9H2.
What are the key properties of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole?
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole has a molecular weight of 449.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole is sourced from PubChem (CID 133383652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).