N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride

C26H28ClN5O3S2 — CID 131725161

IUPACN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride
SMILESCl.Nc1nc(-c2ccc(NC(=O)CN(C(=O)CC3CCC(O)CC3)c3ccc4ncsc4c3)cc2)cs1
InChIInChI=1S/C26H27N5O3S2.ClH/c27-26-30-22(14-35-26)17-3-5-18(6-4-17)29-24(33)13-31(19-7-10-21-23(12-19)36-15-28-21)25(34)11-16-1-8-20(32)9-2-16;/h3-7,10,12,14-16,20,32H,1-2,8-9,11,13H2,(H2,27,30)(H,29,33);1H
InChIKeyNXTDGKLTEMMNOQ-UHFFFAOYSA-N
MW558.13 g/mol
LogP5.34
Rot. Bonds7

About N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride (PubChem CID 131725161) has the molecular formula C26H28ClN5O3S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride
PubChem CID131725161
Molecular FormulaC26H28ClN5O3S2
Molecular Weight558.13 g/mol
Exact Mass557.13
IUPAC NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride
SMILESCl.Nc1nc(-c2ccc(NC(=O)CN(C(=O)CC3CCC(O)CC3)c3ccc4ncsc4c3)cc2)cs1
InChIInChI=1S/C26H27N5O3S2.ClH/c27-26-30-22(14-35-26)17-3-5-18(6-4-17)29-24(33)13-31(19-7-10-21-23(12-19)36-15-28-21)25(34)11-16-1-8-20(32)9-2-16;/h3-7,10,12,14-16,20,32H,1-2,8-9,11,13H2,(H2,27,30)(H,29,33);1H
InChIKeyNXTDGKLTEMMNOQ-UHFFFAOYSA-N
XLogP5.34
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.13
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride?
The IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride (CID 131725161) is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride is Cl.Nc1nc(-c2ccc(NC(=O)CN(C(=O)CC3CCC(O)CC3)c3ccc4ncsc4c3)cc2)cs1.
What is the InChIKey of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride?
The InChIKey is NXTDGKLTEMMNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2.ClH/c27-26-30-22(14-35-26)17-3-5-18(6-4-17)29-24(33)13-31(19-7-10-21-23(12-19)36-15-28-21)25(34)11-16-1-8-20(32)9-2-16;/h3-7,10,12,14-16,20,32H,1-2,8-9,11,13H2,(H2,27,30)(H,29,33);1H.
What are the key properties of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride?
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride has a molecular weight of 558.13 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-benzothiazol-6-yl)-2-(4-hydroxycyclohexyl)acetamide;hydrochloride is sourced from PubChem (CID 131725161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).