4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide

C12H21N5O2S — CID 107226638

IUPAC4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
SMILESNNC(=O)c1nc(CN2CCCN(CCO)CC2)cs1
InChIInChI=1S/C12H21N5O2S/c13-15-11(19)12-14-10(9-20-12)8-17-3-1-2-16(4-5-17)6-7-18/h9,18H,1-8,13H2,(H,15,19)
InChIKeyIUZKYZXRROTONJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP-0.75
Rot. Bonds5

About 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide

4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide (PubChem CID 107226638) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
PubChem CID107226638
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
SMILESNNC(=O)c1nc(CN2CCCN(CCO)CC2)cs1
InChIInChI=1S/C12H21N5O2S/c13-15-11(19)12-14-10(9-20-12)8-17-3-1-2-16(4-5-17)6-7-18/h9,18H,1-8,13H2,(H,15,19)
InChIKeyIUZKYZXRROTONJ-UHFFFAOYSA-N
XLogP-0.75
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyclopropylpiperazin-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 55212106
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 55212834
4-[(4,4-diethylpiperidin-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63583716
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 82701792
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 81116115
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 55212863
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 63979914
1-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103198388
4-[(2-oxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63572610
4-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63569024
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 63583136

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide?
The IUPAC name of 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide (CID 107226638) is 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide.
What is the SMILES notation for 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide?
The canonical SMILES for 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide is NNC(=O)c1nc(CN2CCCN(CCO)CC2)cs1.
What is the InChIKey of 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide?
The InChIKey is IUZKYZXRROTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c13-15-11(19)12-14-10(9-20-12)8-17-3-1-2-16(4-5-17)6-7-18/h9,18H,1-8,13H2,(H,15,19).
What are the key properties of 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide?
4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide has a molecular weight of 299.40 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole-2-carbohydrazide is sourced from PubChem (CID 107226638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).