N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

C28H42N4OS — CID 510305

IUPACN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NC[C@@H]3CCC4CC3C4(C)C)s2)c(C(C)C)c1
InChIInChI=1S/C28H42N4OS/c1-15(2)19-11-21(16(3)4)24(22(12-19)17(5)6)25(33)30-27-32-31-26(34-27)29-14-18-9-10-20-13-23(18)28(20,7)8/h11-12,15-18,20,23H,9-10,13-14H2,1-8H3,(H,29,31)(H,30,32,33)/t18-,20?,23?/m0/s1
InChIKeyOMAWJNWJHOTMQU-QRGRWYIGSA-N
MW482.74 g/mol
LogP7.64
Rot. Bonds8

About N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (PubChem CID 510305) has the molecular formula C28H42N4OS and a molecular weight of 482.74 g/mol. Its IUPAC name is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
PubChem CID510305
Molecular FormulaC28H42N4OS
Molecular Weight482.74 g/mol
Exact Mass482.31
IUPAC NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NC[C@@H]3CCC4CC3C4(C)C)s2)c(C(C)C)c1
InChIInChI=1S/C28H42N4OS/c1-15(2)19-11-21(16(3)4)24(22(12-19)17(5)6)25(33)30-27-32-31-26(34-27)29-14-18-9-10-20-13-23(18)28(20,7)8/h11-12,15-18,20,23H,9-10,13-14H2,1-8H3,(H,29,31)(H,30,32,33)/t18-,20?,23?/m0/s1
InChIKeyOMAWJNWJHOTMQU-QRGRWYIGSA-N
XLogP7.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide with MolForge

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Related Compounds

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509305
2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 509445
2-(1-aminoethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
CID 3762756
2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
CID 3831749
2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one
CID 22972958
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]quinoline-2-carboxamide
CID 134794500
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,4-di(propan-2-yl)benzamide
CID 9344816
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[3-(methylamino)pyrrolidin-1-yl]pyridazin-3-amine
CID 67087715
N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine
CID 22315735
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethanamine
CID 130840903
2-[[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]amino]-5-propan-2-yl-1,3-thiazol-4-ol
CID 90974911
N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 121494831

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The IUPAC name of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (CID 510305) is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.
What is the SMILES notation for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The canonical SMILES for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is CC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NC[C@@H]3CCC4CC3C4(C)C)s2)c(C(C)C)c1.
What is the InChIKey of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The InChIKey is OMAWJNWJHOTMQU-QRGRWYIGSA-N. The full InChI is InChI=1S/C28H42N4OS/c1-15(2)19-11-21(16(3)4)24(22(12-19)17(5)6)25(33)30-27-32-31-26(34-27)29-14-18-9-10-20-13-23(18)28(20,7)8/h11-12,15-18,20,23H,9-10,13-14H2,1-8H3,(H,29,31)(H,30,32,33)/t18-,20?,23?/m0/s1.
What are the key properties of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide has a molecular weight of 482.74 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is sourced from PubChem (CID 510305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).