5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole

C11H14Cl2N6S2 — CID 31313744

IUPAC5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
SMILESClc1snnc1CN1CCCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C11H14Cl2N6S2/c12-10-8(14-16-20-10)6-18-2-1-3-19(5-4-18)7-9-11(13)21-17-15-9/h1-7H2
InChIKeyHYWBBRHVULWQGU-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.40
Rot. Bonds4

About 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole

5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole (PubChem CID 31313744) has the molecular formula C11H14Cl2N6S2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
PubChem CID31313744
Molecular FormulaC11H14Cl2N6S2
Molecular Weight365.32 g/mol
Exact Mass364.01
IUPAC Name5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
SMILESClc1snnc1CN1CCCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C11H14Cl2N6S2/c12-10-8(14-16-20-10)6-18-2-1-3-19(5-4-18)7-9-11(13)21-17-15-9/h1-7H2
InChIKeyHYWBBRHVULWQGU-UHFFFAOYSA-N
XLogP2.40
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole (CID 31313744) is 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole is Clc1snnc1CN1CCCN(Cc2nnsc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
The InChIKey is HYWBBRHVULWQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N6S2/c12-10-8(14-16-20-10)6-18-2-1-3-19(5-4-18)7-9-11(13)21-17-15-9/h1-7H2.
What are the key properties of 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole has a molecular weight of 365.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole is sourced from PubChem (CID 31313744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).