N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide

C28H40N4O3S — CID 155750993

IUPACN-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1c1nc(C(=O)C2C=CC=C(C(C)C)C2)cs1)C1CCCCC1
InChIInChI=1S/C28H40N4O3S/c1-18(2)20-11-7-12-21(15-20)26(34)22-17-36-27(30-22)23-13-8-14-32(23)28(35)25(31-24(33)16-29-3)19-9-5-4-6-10-19/h7,11-12,17-19,21,23,25,29H,4-6,8-10,13-16H2,1-3H3,(H,31,33)
InChIKeyMXSUZZQNAKNVKF-UHFFFAOYSA-N
MW512.72 g/mol
LogP4.43
Rot. Bonds9

About N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide

N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide (PubChem CID 155750993) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide
PubChem CID155750993
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC NameN-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1c1nc(C(=O)C2C=CC=C(C(C)C)C2)cs1)C1CCCCC1
InChIInChI=1S/C28H40N4O3S/c1-18(2)20-11-7-12-21(15-20)26(34)22-17-36-27(30-22)23-13-8-14-32(23)28(35)25(31-24(33)16-29-3)19-9-5-4-6-10-19/h7,11-12,17-19,21,23,25,29H,4-6,8-10,13-16H2,1-3H3,(H,31,33)
InChIKeyMXSUZZQNAKNVKF-UHFFFAOYSA-N
XLogP4.43
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide (CID 155750993) is N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide is CNCC(=O)NC(C(=O)N1CCCC1c1nc(C(=O)C2C=CC=C(C(C)C)C2)cs1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide?
The InChIKey is MXSUZZQNAKNVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-18(2)20-11-7-12-21(15-20)26(34)22-17-36-27(30-22)23-13-8-14-32(23)28(35)25(31-24(33)16-29-3)19-9-5-4-6-10-19/h7,11-12,17-19,21,23,25,29H,4-6,8-10,13-16H2,1-3H3,(H,31,33).
What are the key properties of N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide?
N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide has a molecular weight of 512.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-oxo-2-[2-[4-(5-propan-2-ylcyclohexa-2,4-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 155750993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).