1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine

C25H27F2N7OS — CID 87493231

IUPAC1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@@H](N)C1CC1
InChIInChI=1S/C25H27F2N7OS/c1-30-24(32-15-28)31-13-5-12-25(17-6-3-2-4-7-17)34(23(35)21(29)16-8-9-16)33-22(36-25)19-14-18(26)10-11-20(19)27/h2-4,6-7,10-11,14,16,21H,5,8-9,12-13,29H2,1H3,(H2,30,31,32)/t21-,25?/m0/s1
InChIKeyHVHDSQKPTNBKQA-BWDMCYIDSA-N
MW511.60 g/mol
LogP3.22
Rot. Bonds8

About 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine

1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine (PubChem CID 87493231) has the molecular formula C25H27F2N7OS and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
PubChem CID87493231
Molecular FormulaC25H27F2N7OS
Molecular Weight511.60 g/mol
Exact Mass511.20
IUPAC Name1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@@H](N)C1CC1
InChIInChI=1S/C25H27F2N7OS/c1-30-24(32-15-28)31-13-5-12-25(17-6-3-2-4-7-17)34(23(35)21(29)16-8-9-16)33-22(36-25)19-14-18(26)10-11-20(19)27/h2-4,6-7,10-11,14,16,21H,5,8-9,12-13,29H2,1H3,(H2,30,31,32)/t21-,25?/m0/s1
InChIKeyHVHDSQKPTNBKQA-BWDMCYIDSA-N
XLogP3.22
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine (CID 87493231) is 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@@H](N)C1CC1.
What is the InChIKey of 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine?
The InChIKey is HVHDSQKPTNBKQA-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H27F2N7OS/c1-30-24(32-15-28)31-13-5-12-25(17-6-3-2-4-7-17)34(23(35)21(29)16-8-9-16)33-22(36-25)19-14-18(26)10-11-20(19)27/h2-4,6-7,10-11,14,16,21H,5,8-9,12-13,29H2,1H3,(H2,30,31,32)/t21-,25?/m0/s1.
What are the key properties of 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine?
1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine has a molecular weight of 511.60 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 87493231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).