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

C25H35N7OS — CID 95050351

IUPACN-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCC[C@H](C)NC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4cccc(C)c4)nc3s2)CC1
InChIInChI=1S/C25H35N7OS/c1-4-18(3)26-23(33)30-12-14-31(15-13-30)25-29-32-22(27-20-10-5-6-11-20)21(28-24(32)34-25)19-9-7-8-17(2)16-19/h7-9,16,18,20,27H,4-6,10-15H2,1-3H3,(H,26,33)/t18-/m0/s1
InChIKeyOOIWSNYFPYWHPS-SFHVURJKSA-N
MW481.67 g/mol
LogP4.75
Rot. Bonds6

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

N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 95050351) has the molecular formula C25H35N7OS and a molecular weight of 481.67 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID95050351
Molecular FormulaC25H35N7OS
Molecular Weight481.67 g/mol
Exact Mass481.26
IUPAC NameN-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCC[C@H](C)NC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4cccc(C)c4)nc3s2)CC1
InChIInChI=1S/C25H35N7OS/c1-4-18(3)26-23(33)30-12-14-31(15-13-30)25-29-32-22(27-20-10-5-6-11-20)21(28-24(32)34-25)19-9-7-8-17(2)16-19/h7-9,16,18,20,27H,4-6,10-15H2,1-3H3,(H,26,33)/t18-/m0/s1
InChIKeyOOIWSNYFPYWHPS-SFHVURJKSA-N
XLogP4.75
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-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-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (CID 95050351) is N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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(NC4CCCC4)c(-c4cccc(C)c4)nc3s2)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is OOIWSNYFPYWHPS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H35N7OS/c1-4-18(3)26-23(33)30-12-14-31(15-13-30)25-29-32-22(27-20-10-5-6-11-20)21(28-24(32)34-25)19-9-7-8-17(2)16-19/h7-9,16,18,20,27H,4-6,10-15H2,1-3H3,(H,26,33)/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 481.67 g/mol, XLogP of 4.75, 6 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-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 95050351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).