N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide

C26H33N5O4S — CID 123793221

IUPACN-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide
SMILESC=C(NC(=O)CN1CCOCC1)C(=CC=C(C)c1nc(-c2c[nH]c(C(=O)N3CCCC3)c2)cs1)OC
InChIInChI=1S/C26H33N5O4S/c1-18(6-7-23(34-3)19(2)28-24(32)16-30-10-12-35-13-11-30)25-29-22(17-36-25)20-14-21(27-15-20)26(33)31-8-4-5-9-31/h6-7,14-15,17,27H,2,4-5,8-13,16H2,1,3H3,(H,28,32)
InChIKeyAYGCOIKJDMTUAO-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.27
Rot. Bonds9

About N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide

N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 123793221) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide
PubChem CID123793221
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC NameN-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide
SMILESC=C(NC(=O)CN1CCOCC1)C(=CC=C(C)c1nc(-c2c[nH]c(C(=O)N3CCCC3)c2)cs1)OC
InChIInChI=1S/C26H33N5O4S/c1-18(6-7-23(34-3)19(2)28-24(32)16-30-10-12-35-13-11-30)25-29-22(17-36-25)20-14-21(27-15-20)26(33)31-8-4-5-9-31/h6-7,14-15,17,27H,2,4-5,8-13,16H2,1,3H3,(H,28,32)
InChIKeyAYGCOIKJDMTUAO-UHFFFAOYSA-N
XLogP3.27
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide (CID 123793221) is N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide is C=C(NC(=O)CN1CCOCC1)C(=CC=C(C)c1nc(-c2c[nH]c(C(=O)N3CCCC3)c2)cs1)OC.
What is the InChIKey of N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is AYGCOIKJDMTUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-18(6-7-23(34-3)19(2)28-24(32)16-30-10-12-35-13-11-30)25-29-22(17-36-25)20-14-21(27-15-20)26(33)31-8-4-5-9-31/h6-7,14-15,17,27H,2,4-5,8-13,16H2,1,3H3,(H,28,32).
What are the key properties of N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide?
N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 511.65 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-6-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 123793221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).