N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

C30H35N5O2S — CID 123828422

IUPACN-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESC/C=C\C(/C=C(\C)C#N)=NC(=O)N1CCCC1c1cccc(C(=O)Nc2nc3c(s2)CCC(CC)CC3)c1
InChIInChI=1S/C30H35N5O2S/c1-4-8-24(17-20(3)19-31)32-30(37)35-16-7-11-26(35)22-9-6-10-23(18-22)28(36)34-29-33-25-14-12-21(5-2)13-15-27(25)38-29/h4,6,8-10,17-18,21,26H,5,7,11-16H2,1-3H3,(H,33,34,36)/b8-4-,20-17+,32-24?
InChIKeyWWZXGWOEZKCJPZ-MCTNUOOCSA-N
MW529.71 g/mol
LogP7.04
Rot. Bonds6

About N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 123828422) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID123828422
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC NameN-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESC/C=C\C(/C=C(\C)C#N)=NC(=O)N1CCCC1c1cccc(C(=O)Nc2nc3c(s2)CCC(CC)CC3)c1
InChIInChI=1S/C30H35N5O2S/c1-4-8-24(17-20(3)19-31)32-30(37)35-16-7-11-26(35)22-9-6-10-23(18-22)28(36)34-29-33-25-14-12-21(5-2)13-15-27(25)38-29/h4,6,8-10,17-18,21,26H,5,7,11-16H2,1-3H3,(H,33,34,36)/b8-4-,20-17+,32-24?
InChIKeyWWZXGWOEZKCJPZ-MCTNUOOCSA-N
XLogP7.04
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123451481
2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
CID 88585065
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597593
N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 88561509
2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide
CID 123578067
(2R)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 88591178
2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56597901
N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
CID 123452871
N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561634
N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 88561710
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
CID 56597900

Frequently Asked Questions

What is the IUPAC name of N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 123828422) is N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is C/C=C\C(/C=C(\C)C#N)=NC(=O)N1CCCC1c1cccc(C(=O)Nc2nc3c(s2)CCC(CC)CC3)c1.
What is the InChIKey of N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is WWZXGWOEZKCJPZ-MCTNUOOCSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-4-8-24(17-20(3)19-31)32-30(37)35-16-7-11-26(35)22-9-6-10-23(18-22)28(36)34-29-33-25-14-12-21(5-2)13-15-27(25)38-29/h4,6,8-10,17-18,21,26H,5,7,11-16H2,1-3H3,(H,33,34,36)/b8-4-,20-17+,32-24?.
What are the key properties of N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123828422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).