(1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide

C25H28F3N5O5S — CID 147480409

IUPAC(1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@H]2C(=O)N(CC(=O)N1Cc2sc(C)c(C)c2OC[C@H]1C(F)(F)F)C(N)=O
InChIInChI=1S/C25H28F3N5O5S/c1-12-13(2)39-18-9-32(19(25(26,27)28)11-38-21(12)18)20(34)10-33(23(29)36)22(35)17-6-4-14-8-15(5-7-16(14)17)31-24(37)30-3/h5,7-8,17,19H,4,6,9-11H2,1-3H3,(H2,29,36)(H2,30,31,37)/t17-,19-/m0/s1
InChIKeyFDNIRCNDXZKUIZ-HKUYNNGSSA-N
MW567.59 g/mol
LogP3.41
Rot. Bonds4

About (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide

(1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide (PubChem CID 147480409) has the molecular formula C25H28F3N5O5S and a molecular weight of 567.59 g/mol. Its IUPAC name is (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide
PubChem CID147480409
Molecular FormulaC25H28F3N5O5S
Molecular Weight567.59 g/mol
Exact Mass567.18
IUPAC Name(1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@H]2C(=O)N(CC(=O)N1Cc2sc(C)c(C)c2OC[C@H]1C(F)(F)F)C(N)=O
InChIInChI=1S/C25H28F3N5O5S/c1-12-13(2)39-18-9-32(19(25(26,27)28)11-38-21(12)18)20(34)10-33(23(29)36)22(35)17-6-4-14-8-15(5-7-16(14)17)31-24(37)30-3/h5,7-8,17,19H,4,6,9-11H2,1-3H3,(H2,29,36)(H2,30,31,37)/t17-,19-/m0/s1
InChIKeyFDNIRCNDXZKUIZ-HKUYNNGSSA-N
XLogP3.41
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide?
The IUPAC name of (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide (CID 147480409) is (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide.
What is the SMILES notation for (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide?
The canonical SMILES for (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide is CNC(=O)Nc1ccc2c(c1)CC[C@@H]2C(=O)N(CC(=O)N1Cc2sc(C)c(C)c2OC[C@H]1C(F)(F)F)C(N)=O.
What is the InChIKey of (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide?
The InChIKey is FDNIRCNDXZKUIZ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H28F3N5O5S/c1-12-13(2)39-18-9-32(19(25(26,27)28)11-38-21(12)18)20(34)10-33(23(29)36)22(35)17-6-4-14-8-15(5-7-16(14)17)31-24(37)30-3/h5,7-8,17,19H,4,6,9-11H2,1-3H3,(H2,29,36)(H2,30,31,37)/t17-,19-/m0/s1.
What are the key properties of (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide?
(1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide is sourced from PubChem (CID 147480409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).