2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide

C26H39N7OS — CID 95057051

IUPAC2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)NCC[C@H](C)N4CCCC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H39N7OS/c1-18-9-11-20(12-10-18)22-23(29-26(3,4)5)33-24(28-22)35-25(30-33)31(6)17-21(34)27-14-13-19(2)32-15-7-8-16-32/h9-12,19,29H,7-8,13-17H2,1-6H3,(H,27,34)/t19-/m0/s1
InChIKeyWWDSJDCNHSFBNO-IBGZPJMESA-N
MW497.71 g/mol
LogP4.40
Rot. Bonds9

About 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide

2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (PubChem CID 95057051) has the molecular formula C26H39N7OS and a molecular weight of 497.71 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
PubChem CID95057051
Molecular FormulaC26H39N7OS
Molecular Weight497.71 g/mol
Exact Mass497.29
IUPAC Name2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)NCC[C@H](C)N4CCCC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H39N7OS/c1-18-9-11-20(12-10-18)22-23(29-26(3,4)5)33-24(28-22)35-25(30-33)31(6)17-21(34)27-14-13-19(2)32-15-7-8-16-32/h9-12,19,29H,7-8,13-17H2,1-6H3,(H,27,34)/t19-/m0/s1
InChIKeyWWDSJDCNHSFBNO-IBGZPJMESA-N
XLogP4.40
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (CID 95057051) is 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[C@H](C)N4CCCC4)nn3c2NC(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The InChIKey is WWDSJDCNHSFBNO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39N7OS/c1-18-9-11-20(12-10-18)22-23(29-26(3,4)5)33-24(28-22)35-25(30-33)31(6)17-21(34)27-14-13-19(2)32-15-7-8-16-32/h9-12,19,29H,7-8,13-17H2,1-6H3,(H,27,34)/t19-/m0/s1.
What are the key properties of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide has a molecular weight of 497.71 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is sourced from PubChem (CID 95057051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).