N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide

C23H32FN7OS — CID 95050342

IUPACN-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCC[C@@H](C)NC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C23H32FN7OS/c1-6-15(2)25-20(32)29-10-12-30(13-11-29)22-28-31-19(27-23(3,4)5)18(26-21(31)33-22)16-8-7-9-17(24)14-16/h7-9,14-15,27H,6,10-13H2,1-5H3,(H,25,32)/t15-/m1/s1
InChIKeyBJOLSZCMWBWELK-OAHLLOKOSA-N
MW473.62 g/mol
LogP4.44
Rot. Bonds5

About N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide

N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 95050342) has the molecular formula C23H32FN7OS and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID95050342
Molecular FormulaC23H32FN7OS
Molecular Weight473.62 g/mol
Exact Mass473.24
IUPAC NameN-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCC[C@@H](C)NC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C23H32FN7OS/c1-6-15(2)25-20(32)29-10-12-30(13-11-29)22-28-31-19(27-23(3,4)5)18(26-21(31)33-22)16-8-7-9-17(24)14-16/h7-9,14-15,27H,6,10-13H2,1-5H3,(H,25,32)/t15-/m1/s1
InChIKeyBJOLSZCMWBWELK-OAHLLOKOSA-N
XLogP4.44
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (CID 95050342) is N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide is CC[C@@H](C)NC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is BJOLSZCMWBWELK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H32FN7OS/c1-6-15(2)25-20(32)29-10-12-30(13-11-29)22-28-31-19(27-23(3,4)5)18(26-21(31)33-22)16-8-7-9-17(24)14-16/h7-9,14-15,27H,6,10-13H2,1-5H3,(H,25,32)/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 95050342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).