N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide

C18H25N3O2S — CID 94515105

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)C(=O)N1CCN(C(=O)N[C@H]2CCSc3ccccc32)CC1
InChIInChI=1S/C18H25N3O2S/c1-13(2)17(22)20-8-10-21(11-9-20)18(23)19-15-7-12-24-16-6-4-3-5-14(15)16/h3-6,13,15H,7-12H2,1-2H3,(H,19,23)/t15-/m0/s1
InChIKeyXBLWWOOYAXCOKV-HNNXBMFYSA-N
MW347.48 g/mol
LogP2.73
Rot. Bonds2

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 94515105) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
PubChem CID94515105
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)C(=O)N1CCN(C(=O)N[C@H]2CCSc3ccccc32)CC1
InChIInChI=1S/C18H25N3O2S/c1-13(2)17(22)20-8-10-21(11-9-20)18(23)19-15-7-12-24-16-6-4-3-5-14(15)16/h3-6,13,15H,7-12H2,1-2H3,(H,19,23)/t15-/m0/s1
InChIKeyXBLWWOOYAXCOKV-HNNXBMFYSA-N
XLogP2.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide (CID 94515105) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide is CC(C)C(=O)N1CCN(C(=O)N[C@H]2CCSc3ccccc32)CC1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
The InChIKey is XBLWWOOYAXCOKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13(2)17(22)20-8-10-21(11-9-20)18(23)19-15-7-12-24-16-6-4-3-5-14(15)16/h3-6,13,15H,7-12H2,1-2H3,(H,19,23)/t15-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 94515105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).