2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

C16H18N4S2 — CID 133276233

IUPAC2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(N3CCCN(Cc4cscn4)CC3)nc2c1
InChIInChI=1S/C16H18N4S2/c1-2-5-15-14(4-1)18-16(22-15)20-7-3-6-19(8-9-20)10-13-11-21-12-17-13/h1-2,4-5,11-12H,3,6-10H2
InChIKeyQYUSSLJKPRVXQA-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.47
Rot. Bonds3

About 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole (PubChem CID 133276233) has the molecular formula C16H18N4S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
PubChem CID133276233
Molecular FormulaC16H18N4S2
Molecular Weight330.48 g/mol
Exact Mass330.10
IUPAC Name2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(N3CCCN(Cc4cscn4)CC3)nc2c1
InChIInChI=1S/C16H18N4S2/c1-2-5-15-14(4-1)18-16(22-15)20-7-3-6-19(8-9-20)10-13-11-21-12-17-13/h1-2,4-5,11-12H,3,6-10H2
InChIKeyQYUSSLJKPRVXQA-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276196
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 60508451
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
2-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]-1,3-benzothiazole
CID 97280397
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
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-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 91835641

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole (CID 133276233) is 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole is c1ccc2sc(N3CCCN(Cc4cscn4)CC3)nc2c1.
What is the InChIKey of 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
The InChIKey is QYUSSLJKPRVXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S2/c1-2-5-15-14(4-1)18-16(22-15)20-7-3-6-19(8-9-20)10-13-11-21-12-17-13/h1-2,4-5,11-12H,3,6-10H2.
What are the key properties of 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole has a molecular weight of 330.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 133276233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).