(4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C14H18N4OS2 — CID 47537904

IUPAC(4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ncsc1C(=O)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C14H18N4OS2/c1-11-13(21-10-15-11)14(19)18-4-2-3-17(5-6-18)7-12-8-20-9-16-12/h8-10H,2-7H2,1H3
InChIKeyUKMAEYNIQCJNMI-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.26
Rot. Bonds3

About (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 47537904) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID47537904
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name(4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ncsc1C(=O)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C14H18N4OS2/c1-11-13(21-10-15-11)14(19)18-4-2-3-17(5-6-18)7-12-8-20-9-16-12/h8-10H,2-7H2,1H3
InChIKeyUKMAEYNIQCJNMI-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 47537904) is (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1ncsc1C(=O)N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UKMAEYNIQCJNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-11-13(21-10-15-11)14(19)18-4-2-3-17(5-6-18)7-12-8-20-9-16-12/h8-10H,2-7H2,1H3.
What are the key properties of (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 322.46 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-5-yl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 47537904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).