3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione

C16H17ClN4S3 — CID 34890128

IUPAC3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
SMILESCc1nn(CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c(=S)s1
InChIInChI=1S/C16H17ClN4S3/c1-10-19-21(16(22)23-10)9-20-6-4-11(5-7-20)15-18-13-8-12(17)2-3-14(13)24-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyXRSFDAMWZVCSRL-UHFFFAOYSA-N
MW396.99 g/mol
LogP5.08
Rot. Bonds3

About 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione

3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione (PubChem CID 34890128) has the molecular formula C16H17ClN4S3 and a molecular weight of 396.99 g/mol. Its IUPAC name is 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
PubChem CID34890128
Molecular FormulaC16H17ClN4S3
Molecular Weight396.99 g/mol
Exact Mass396.03
IUPAC Name3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
SMILESCc1nn(CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c(=S)s1
InChIInChI=1S/C16H17ClN4S3/c1-10-19-21(16(22)23-10)9-20-6-4-11(5-7-20)15-18-13-8-12(17)2-3-14(13)24-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyXRSFDAMWZVCSRL-UHFFFAOYSA-N
XLogP5.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.99
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 34890152
5-chloro-2-[1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 154758710
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
CID 51111339
3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
CID 56584620
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55540501
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9241580
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41419742
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 41419848
5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole
CID 56513636
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 46564193
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
CID 126810807

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione (CID 34890128) is 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione is Cc1nn(CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c(=S)s1.
What is the InChIKey of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
The InChIKey is XRSFDAMWZVCSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S3/c1-10-19-21(16(22)23-10)9-20-6-4-11(5-7-20)15-18-13-8-12(17)2-3-14(13)24-15/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione has a molecular weight of 396.99 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 34890128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).