N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

C28H35N5OS — CID 509909

IUPACN-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCc3c[nH]c4ccccc34)s2)c(C(C)C)c1
InChIInChI=1S/C28H35N5OS/c1-16(2)20-13-22(17(3)4)25(23(14-20)18(5)6)26(34)31-28-33-32-27(35-28)29-12-11-19-15-30-24-10-8-7-9-21(19)24/h7-10,13-18,30H,11-12H2,1-6H3,(H,29,32)(H,31,33,34)
InChIKeyYWIYAYZFCDIKOL-UHFFFAOYSA-N
MW489.69 g/mol
LogP7.30
Rot. Bonds9

About N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (PubChem CID 509909) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
PubChem CID509909
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC NameN-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCc3c[nH]c4ccccc34)s2)c(C(C)C)c1
InChIInChI=1S/C28H35N5OS/c1-16(2)20-13-22(17(3)4)25(23(14-20)18(5)6)26(34)31-28-33-32-27(35-28)29-12-11-19-15-30-24-10-8-7-9-21(19)24/h7-10,13-18,30H,11-12H2,1-6H3,(H,29,32)(H,31,33,34)
InChIKeyYWIYAYZFCDIKOL-UHFFFAOYSA-N
XLogP7.30
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-(1H-Indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl)acetamide
CID 685263
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 943136
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1H-indol-3-yl)acetamide
CID 2117341
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(o-tolyl)hydrazinecarbothioamide (1)
CID 122164636
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 778154
4-tert-Butyl-N-[5-(1H-indol-3-ylmethyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1401180
2-(1H-indol-3-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2109154
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(1H-indol-3-yl)acetamide
CID 2125753
N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3245357
N-[5-(2-{(2E)-2-[(1-benzyl-1H-indol-3-yl)methylidene]hydrazinyl}-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 6870042
N-butyl-N-[5-(7-fluoro-1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 57404356
N-butyl-N-[5-(1H-indol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70693636

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The IUPAC name of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (CID 509909) is N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.
What is the SMILES notation for N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The canonical SMILES for N-[5-[2-(1H-indol-3-yl)ethylamino]-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(NCCc3c[nH]c4ccccc34)s2)c(C(C)C)c1.
What is the InChIKey of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
The InChIKey is YWIYAYZFCDIKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-16(2)20-13-22(17(3)4)25(23(14-20)18(5)6)26(34)31-28-33-32-27(35-28)29-12-11-19-15-30-24-10-8-7-9-21(19)24/h7-10,13-18,30H,11-12H2,1-6H3,(H,29,32)(H,31,33,34).
What are the key properties of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide has a molecular weight of 489.69 g/mol, XLogP of 7.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is sourced from PubChem (CID 509909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).