4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide

C22H27N5O2S — CID 143084224

IUPAC4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCN2CCOCC2)cc1.Nc1nc(C2=CN=CCC=C2)cs1
InChIInChI=1S/C13H18N2O2.C9H9N3S/c1-11-2-4-12(5-3-11)13(16)14-10-15-6-8-17-9-7-15;10-9-12-8(6-13-9)7-3-1-2-4-11-5-7/h2-5H,6-10H2,1H3,(H,14,16);1,3-6H,2H2,(H2,10,12)
InChIKeySUPPOTDKRYDHIJ-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.11
Rot. Bonds4

About 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide

4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide (PubChem CID 143084224) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide
PubChem CID143084224
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCN2CCOCC2)cc1.Nc1nc(C2=CN=CCC=C2)cs1
InChIInChI=1S/C13H18N2O2.C9H9N3S/c1-11-2-4-12(5-3-11)13(16)14-10-15-6-8-17-9-7-15;10-9-12-8(6-13-9)7-3-1-2-4-11-5-7/h2-5H,6-10H2,1H3,(H,14,16);1,3-6H,2H2,(H2,10,12)
InChIKeySUPPOTDKRYDHIJ-UHFFFAOYSA-N
XLogP3.11
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide (CID 143084224) is 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide is Cc1ccc(C(=O)NCN2CCOCC2)cc1.Nc1nc(C2=CN=CCC=C2)cs1.
What is the InChIKey of 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide?
The InChIKey is SUPPOTDKRYDHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C9H9N3S/c1-11-2-4-12(5-3-11)13(16)14-10-15-6-8-17-9-7-15;10-9-12-8(6-13-9)7-3-1-2-4-11-5-7/h2-5H,6-10H2,1H3,(H,14,16);1,3-6H,2H2,(H2,10,12).
What are the key properties of 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide?
4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide has a molecular weight of 425.56 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-azepin-6-yl)-1,3-thiazol-2-amine;4-methyl-N-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 143084224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).