N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

C19H23N5O2S — CID 170721739

IUPACN-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESC=C/C(C#N)=C(\CC)NC(=O)c1[nH]c2nc(C)sc2c1CN1CCOCC1
InChIInChI=1S/C19H23N5O2S/c1-4-13(10-20)15(5-2)22-19(25)16-14(11-24-6-8-26-9-7-24)17-18(23-16)21-12(3)27-17/h4,23H,1,5-9,11H2,2-3H3,(H,22,25)/b15-13-
InChIKeyZXLHJIQYTVFHOZ-SQFISAMPSA-N
MW385.49 g/mol
LogP2.87
Rot. Bonds6

About N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 170721739) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID170721739
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESC=C/C(C#N)=C(\CC)NC(=O)c1[nH]c2nc(C)sc2c1CN1CCOCC1
InChIInChI=1S/C19H23N5O2S/c1-4-13(10-20)15(5-2)22-19(25)16-14(11-24-6-8-26-9-7-24)17-18(23-16)21-12(3)27-17/h4,23H,1,5-9,11H2,2-3H3,(H,22,25)/b15-13-
InChIKeyZXLHJIQYTVFHOZ-SQFISAMPSA-N
XLogP2.87
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (CID 170721739) is N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is C=C/C(C#N)=C(\CC)NC(=O)c1[nH]c2nc(C)sc2c1CN1CCOCC1.
What is the InChIKey of N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is ZXLHJIQYTVFHOZ-SQFISAMPSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-4-13(10-20)15(5-2)22-19(25)16-14(11-24-6-8-26-9-7-24)17-18(23-16)21-12(3)27-17/h4,23H,1,5-9,11H2,2-3H3,(H,22,25)/b15-13-.
What are the key properties of N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-cyanohexa-3,5-dien-3-yl]-2-methyl-6-(morpholin-4-ylmethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 170721739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).