N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide

C22H29FN4O2S — CID 45199964

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)CC1CCCO1
InChIInChI=1S/C22H29FN4O2S/c1-16-21(30-25-24-16)22(28)27(15-19-6-4-12-29-19)13-17-8-10-26(11-9-17)14-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-15H2,1H3
InChIKeyNDYXMCDDPQDPEQ-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.52
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide (PubChem CID 45199964) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide
PubChem CID45199964
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)CC1CCCO1
InChIInChI=1S/C22H29FN4O2S/c1-16-21(30-25-24-16)22(28)27(15-19-6-4-12-29-19)13-17-8-10-26(11-9-17)14-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-15H2,1H3
InChIKeyNDYXMCDDPQDPEQ-UHFFFAOYSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide (CID 45199964) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide is Cc1nnsc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)CC1CCCO1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide?
The InChIKey is NDYXMCDDPQDPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-16-21(30-25-24-16)22(28)27(15-19-6-4-12-29-19)13-17-8-10-26(11-9-17)14-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-15H2,1H3.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 45199964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).