2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole

C22H28N4S2 — CID 131932886

IUPAC2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(N3CCCN(Cc4cc(CN5CCCC5)cs4)CC3)nc2c1
InChIInChI=1S/C22H28N4S2/c1-2-7-21-20(6-1)23-22(28-21)26-11-5-10-25(12-13-26)16-19-14-18(17-27-19)15-24-8-3-4-9-24/h1-2,6-7,14,17H,3-5,8-13,15-16H2
InChIKeyCFJOGPKZSPPJEE-UHFFFAOYSA-N
MW412.63 g/mol
LogP4.67
Rot. Bonds5

About 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole

2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole (PubChem CID 131932886) has the molecular formula C22H28N4S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
PubChem CID131932886
Molecular FormulaC22H28N4S2
Molecular Weight412.63 g/mol
Exact Mass412.18
IUPAC Name2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(N3CCCN(Cc4cc(CN5CCCC5)cs4)CC3)nc2c1
InChIInChI=1S/C22H28N4S2/c1-2-7-21-20(6-1)23-22(28-21)26-11-5-10-25(12-13-26)16-19-14-18(17-27-19)15-24-8-3-4-9-24/h1-2,6-7,14,17H,3-5,8-13,15-16H2
InChIKeyCFJOGPKZSPPJEE-UHFFFAOYSA-N
XLogP4.67
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 60508451
5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 91835641
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol
CID 98774609

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole (CID 131932886) is 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole is c1ccc2sc(N3CCCN(Cc4cc(CN5CCCC5)cs4)CC3)nc2c1.
What is the InChIKey of 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The InChIKey is CFJOGPKZSPPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S2/c1-2-7-21-20(6-1)23-22(28-21)26-11-5-10-25(12-13-26)16-19-14-18(17-27-19)15-24-8-3-4-9-24/h1-2,6-7,14,17H,3-5,8-13,15-16H2.
What are the key properties of 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole has a molecular weight of 412.63 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 131932886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).