N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide

C30H41N5O2S — CID 170057110

IUPACN-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide
SMILESCNC(CCC(Cc1ccccc1)NC(=O)CNC(=O)N(C)Cc1csc(C(C)C)n1)Cc1ccccc1
InChIInChI=1S/C30H41N5O2S/c1-22(2)29-34-27(21-38-29)20-35(4)30(37)32-19-28(36)33-26(18-24-13-9-6-10-14-24)16-15-25(31-3)17-23-11-7-5-8-12-23/h5-14,21-22,25-26,31H,15-20H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyRUSJTMVDZSNEGC-UHFFFAOYSA-N
MW535.76 g/mol
LogP4.75
Rot. Bonds14

About N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide

N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide (PubChem CID 170057110) has the molecular formula C30H41N5O2S and a molecular weight of 535.76 g/mol. Its IUPAC name is N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide
PubChem CID170057110
Molecular FormulaC30H41N5O2S
Molecular Weight535.76 g/mol
Exact Mass535.30
IUPAC NameN-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide
SMILESCNC(CCC(Cc1ccccc1)NC(=O)CNC(=O)N(C)Cc1csc(C(C)C)n1)Cc1ccccc1
InChIInChI=1S/C30H41N5O2S/c1-22(2)29-34-27(21-38-29)20-35(4)30(37)32-19-28(36)33-26(18-24-13-9-6-10-14-24)16-15-25(31-3)17-23-11-7-5-8-12-23/h5-14,21-22,25-26,31H,15-20H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyRUSJTMVDZSNEGC-UHFFFAOYSA-N
XLogP4.75
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.76
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide?
The IUPAC name of N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide (CID 170057110) is N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide.
What is the SMILES notation for N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide?
The canonical SMILES for N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide is CNC(CCC(Cc1ccccc1)NC(=O)CNC(=O)N(C)Cc1csc(C(C)C)n1)Cc1ccccc1.
What is the InChIKey of N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide?
The InChIKey is RUSJTMVDZSNEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2S/c1-22(2)29-34-27(21-38-29)20-35(4)30(37)32-19-28(36)33-26(18-24-13-9-6-10-14-24)16-15-25(31-3)17-23-11-7-5-8-12-23/h5-14,21-22,25-26,31H,15-20H2,1-4H3,(H,32,37)(H,33,36).
What are the key properties of N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide?
N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide has a molecular weight of 535.76 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylamino)-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 170057110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).