4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole

C10H17N3S — CID 28781808

IUPAC4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCCNCC2)cs1
InChIInChI=1S/C10H17N3S/c1-9-12-10(8-14-9)7-13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3
InChIKeyZXMRSRLKEACDHW-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.25
Rot. Bonds2

About 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole

4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole (PubChem CID 28781808) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole
PubChem CID28781808
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCCNCC2)cs1
InChIInChI=1S/C10H17N3S/c1-9-12-10(8-14-9)7-13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3
InChIKeyZXMRSRLKEACDHW-UHFFFAOYSA-N
XLogP1.25
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole (CID 28781808) is 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole is Cc1nc(CN2CCCNCC2)cs1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole?
The InChIKey is ZXMRSRLKEACDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-9-12-10(8-14-9)7-13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole?
4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole has a molecular weight of 211.33 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-thiazole is sourced from PubChem (CID 28781808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).