(3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide

C13H21F2N5OS — CID 97027716

IUPAC(3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCCN(C)C[C@@H]1CCN(C(=O)Nc2nnc(C(F)F)s2)C1
InChIInChI=1S/C13H21F2N5OS/c1-3-5-19(2)7-9-4-6-20(8-9)13(21)16-12-18-17-11(22-12)10(14)15/h9-10H,3-8H2,1-2H3,(H,16,18,21)/t9-/m0/s1
InChIKeyBLDRUPLMDMRXKV-VIFPVBQESA-N
MW333.41 g/mol
LogP2.67
Rot. Bonds6

About (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide

(3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide (PubChem CID 97027716) has the molecular formula C13H21F2N5OS and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
PubChem CID97027716
Molecular FormulaC13H21F2N5OS
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name(3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCCN(C)C[C@@H]1CCN(C(=O)Nc2nnc(C(F)F)s2)C1
InChIInChI=1S/C13H21F2N5OS/c1-3-5-19(2)7-9-4-6-20(8-9)13(21)16-12-18-17-11(22-12)10(14)15/h9-10H,3-8H2,1-2H3,(H,16,18,21)/t9-/m0/s1
InChIKeyBLDRUPLMDMRXKV-VIFPVBQESA-N
XLogP2.67
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide (CID 97027716) is (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide is CCCN(C)C[C@@H]1CCN(C(=O)Nc2nnc(C(F)F)s2)C1.
What is the InChIKey of (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide?
The InChIKey is BLDRUPLMDMRXKV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21F2N5OS/c1-3-5-19(2)7-9-4-6-20(8-9)13(21)16-12-18-17-11(22-12)10(14)15/h9-10H,3-8H2,1-2H3,(H,16,18,21)/t9-/m0/s1.
What are the key properties of (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide?
(3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97027716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).