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

C24H35N7OS — CID 95050355

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

N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 95050355) has the molecular formula C24H35N7OS and a molecular weight of 469.66 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
• PubChem CID: 95050355
• Molecular Formula: C24H35N7OS
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.26
• IUPAC Name: N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
• SMILES: CC[C@H](C)NC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(C)c4)nc3s2)CC1
• InChI: InChI=1S/C24H35N7OS/c1-7-17(3)25-21(32)29-11-13-30(14-12-29)23-28-31-20(27-24(4,5)6)19(26-22(31)33-23)18-10-8-9-16(2)15-18/h8-10,15,17,27H,7,11-14H2,1-6H3,(H,25,32)/t17-/m0/s1
• InChIKey: REEAMMASPKMWLO-KRWDZBQOSA-N
• XLogP: 4.61
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?

The IUPAC name of N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (CID 95050355) is N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)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(C)c4)nc3s2)CC1.

What is the InChIKey of N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?

The InChIKey is REEAMMASPKMWLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35N7OS/c1-7-17(3)25-21(32)29-11-13-30(14-12-29)23-28-31-20(27-24(4,5)6)19(26-22(31)33-23)18-10-8-9-16(2)15-18/h8-10,15,17,27H,7,11-14H2,1-6H3,(H,25,32)/t17-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?

N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 469.66 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 95050355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).