4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile

C19H17IN4OS — CID 70671871

IUPAC4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile
SMILESCc1c(N[C@@H](c2nnc(-c3ccccc3)s2)[C@@H](C)O)ccc(C#N)c1I
InChIInChI=1S/C19H17IN4OS/c1-11-15(9-8-14(10-21)16(11)20)22-17(12(2)25)19-24-23-18(26-19)13-6-4-3-5-7-13/h3-9,12,17,22,25H,1-2H3/t12-,17-/m1/s1
InChIKeyZXUZZJKEKMWEDX-SJKOYZFVSA-N
MW476.34 g/mol
LogP4.52
Rot. Bonds5

About 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile

4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile (PubChem CID 70671871) has the molecular formula C19H17IN4OS and a molecular weight of 476.34 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile
PubChem CID70671871
Molecular FormulaC19H17IN4OS
Molecular Weight476.34 g/mol
Exact Mass476.02
IUPAC Name4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile
SMILESCc1c(N[C@@H](c2nnc(-c3ccccc3)s2)[C@@H](C)O)ccc(C#N)c1I
InChIInChI=1S/C19H17IN4OS/c1-11-15(9-8-14(10-21)16(11)20)22-17(12(2)25)19-24-23-18(26-19)13-6-4-3-5-7-13/h3-9,12,17,22,25H,1-2H3/t12-,17-/m1/s1
InChIKeyZXUZZJKEKMWEDX-SJKOYZFVSA-N
XLogP4.52
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile?
The IUPAC name of 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile (CID 70671871) is 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile?
The canonical SMILES for 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile is Cc1c(N[C@@H](c2nnc(-c3ccccc3)s2)[C@@H](C)O)ccc(C#N)c1I.
What is the InChIKey of 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile?
The InChIKey is ZXUZZJKEKMWEDX-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H17IN4OS/c1-11-15(9-8-14(10-21)16(11)20)22-17(12(2)25)19-24-23-18(26-19)13-6-4-3-5-7-13/h3-9,12,17,22,25H,1-2H3/t12-,17-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile?
4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile has a molecular weight of 476.34 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile is sourced from PubChem (CID 70671871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).