N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C25H28ClFN4O2S — CID 11454888

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESC/C=C/C=C/C(=O)Nc1nc2c(s1)CCCC2C(=O)NC1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C25H28ClFN4O2S/c1-2-3-4-11-22(32)29-25-30-23-17(7-5-10-21(23)34-25)24(33)28-16-12-13-31(14-16)15-18-19(26)8-6-9-20(18)27/h2-4,6,8-9,11,16-17H,5,7,10,12-15H2,1H3,(H,28,33)(H,29,30,32)/b3-2+,11-4+
InChIKeyFGUVSWRIKWHCRN-TTWWKFCBSA-N
MW503.04 g/mol
LogP4.82
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 11454888) has the molecular formula C25H28ClFN4O2S and a molecular weight of 503.04 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID11454888
Molecular FormulaC25H28ClFN4O2S
Molecular Weight503.04 g/mol
Exact Mass502.16
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESC/C=C/C=C/C(=O)Nc1nc2c(s1)CCCC2C(=O)NC1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C25H28ClFN4O2S/c1-2-3-4-11-22(32)29-25-30-23-17(7-5-10-21(23)34-25)24(33)28-16-12-13-31(14-16)15-18-19(26)8-6-9-20(18)27/h2-4,6,8-9,11,16-17H,5,7,10,12-15H2,1H3,(H,28,33)(H,29,30,32)/b3-2+,11-4+
InChIKeyFGUVSWRIKWHCRN-TTWWKFCBSA-N
XLogP4.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 11454888) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is C/C=C/C=C/C(=O)Nc1nc2c(s1)CCCC2C(=O)NC1CCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is FGUVSWRIKWHCRN-TTWWKFCBSA-N. The full InChI is InChI=1S/C25H28ClFN4O2S/c1-2-3-4-11-22(32)29-25-30-23-17(7-5-10-21(23)34-25)24(33)28-16-12-13-31(14-16)15-18-19(26)8-6-9-20(18)27/h2-4,6,8-9,11,16-17H,5,7,10,12-15H2,1H3,(H,28,33)(H,29,30,32)/b3-2+,11-4+.
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 503.04 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 11454888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).