N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide

C22H21N5OS — CID 139615811

IUPACN-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide
SMILESCC(C)Oc1cccc(/C(=N/c2ccn3c2CSC3c2cccnc2)NC#N)c1
InChIInChI=1S/C22H21N5OS/c1-15(2)28-18-7-3-5-16(11-18)21(25-14-23)26-19-8-10-27-20(19)13-29-22(27)17-6-4-9-24-12-17/h3-12,15,22H,13H2,1-2H3,(H,25,26)
InChIKeyGUWDUXNMFJKBCE-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.61
Rot. Bonds5

About N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide

N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide (PubChem CID 139615811) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide
PubChem CID139615811
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide
SMILESCC(C)Oc1cccc(/C(=N/c2ccn3c2CSC3c2cccnc2)NC#N)c1
InChIInChI=1S/C22H21N5OS/c1-15(2)28-18-7-3-5-16(11-18)21(25-14-23)26-19-8-10-27-20(19)13-29-22(27)17-6-4-9-24-12-17/h3-12,15,22H,13H2,1-2H3,(H,25,26)
InChIKeyGUWDUXNMFJKBCE-UHFFFAOYSA-N
XLogP4.61
TPSA75.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate
CID 88525648
3-phenoxy-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide
CID 67943740
3-(4-methylphenoxy)-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide
CID 67943747
3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate
CID 67943731
3-fluoro-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide
CID 67943742
N-[3-(3-methylphenoxy)phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
CID 21285578
N-methyl-2-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)acetamide
CID 139636589
3-(2-phenylethoxy)-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide
CID 67943734
N-[3-(4-methoxyphenoxy)phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
CID 21285586
N-[3-(4-chlorobenzoyl)phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
CID 21285592
ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate
CID 21285567
N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride
CID 88502763

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide?
The IUPAC name of N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide (CID 139615811) is N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide.
What is the SMILES notation for N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide?
The canonical SMILES for N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide is CC(C)Oc1cccc(/C(=N/c2ccn3c2CSC3c2cccnc2)NC#N)c1.
What is the InChIKey of N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide?
The InChIKey is GUWDUXNMFJKBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15(2)28-18-7-3-5-16(11-18)21(25-14-23)26-19-8-10-27-20(19)13-29-22(27)17-6-4-9-24-12-17/h3-12,15,22H,13H2,1-2H3,(H,25,26).
What are the key properties of N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide?
N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide has a molecular weight of 403.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-propan-2-yloxy-N'-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzenecarboximidamide is sourced from PubChem (CID 139615811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).