cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine

C22H29N5OS — CID 162674790

IUPACcis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N[C@@H]2CCCC[C@@H]2N)o1
InChIInChI=1S/C22H29N5OS/c1-13-18(19-26-27-21(28-19)25-17-8-6-5-7-16(17)23)29-20(24-13)14-9-11-15(12-10-14)22(2,3)4/h9-12,16-17H,5-8,23H2,1-4H3,(H,25,27)/t16-,17+/m0/s1
InChIKeyQQJTWYXHXZQIOH-DLBZAZTESA-N
MW411.58 g/mol
LogP5.15
Rot. Bonds4

About cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine

cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine (PubChem CID 162674790) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine
PubChem CID162674790
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Namecis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N[C@@H]2CCCC[C@@H]2N)o1
InChIInChI=1S/C22H29N5OS/c1-13-18(19-26-27-21(28-19)25-17-8-6-5-7-16(17)23)29-20(24-13)14-9-11-15(12-10-14)22(2,3)4/h9-12,16-17H,5-8,23H2,1-4H3,(H,25,27)/t16-,17+/m0/s1
InChIKeyQQJTWYXHXZQIOH-DLBZAZTESA-N
XLogP5.15
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine?
The IUPAC name of cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine (CID 162674790) is cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine is Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N[C@@H]2CCCC[C@@H]2N)o1.
What is the InChIKey of cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine?
The InChIKey is QQJTWYXHXZQIOH-DLBZAZTESA-N. The full InChI is InChI=1S/C22H29N5OS/c1-13-18(19-26-27-21(28-19)25-17-8-6-5-7-16(17)23)29-20(24-13)14-9-11-15(12-10-14)22(2,3)4/h9-12,16-17H,5-8,23H2,1-4H3,(H,25,27)/t16-,17+/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine?
cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine has a molecular weight of 411.58 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-[5-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 162674790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).