2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide

C29H32F3N7O4S2 — CID 168888590

IUPAC2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide
SMILESCCc1cc(N2CCN(CC(N)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1
InChIInChI=1S/C29H32F3N7O4S2/c1-2-17-13-19(38-9-7-37(8-10-38)16-24(33)40)5-6-21(17)35-28-34-15-20(29(30,31)32)25(36-28)22-14-23-26(44-22)27(41)39(18-3-4-18)11-12-45(23,42)43/h5-6,13-15,18H,2-4,7-12,16H2,1H3,(H2,33,40)(H,34,35,36)
InChIKeyWOEWFTCXNMFYRL-UHFFFAOYSA-N
MW663.75 g/mol
LogP3.53
Rot. Bonds8

About 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide

2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide (PubChem CID 168888590) has the molecular formula C29H32F3N7O4S2 and a molecular weight of 663.75 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide
PubChem CID168888590
Molecular FormulaC29H32F3N7O4S2
Molecular Weight663.75 g/mol
Exact Mass663.19
IUPAC Name2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide
SMILESCCc1cc(N2CCN(CC(N)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1
InChIInChI=1S/C29H32F3N7O4S2/c1-2-17-13-19(38-9-7-37(8-10-38)16-24(33)40)5-6-21(17)35-28-34-15-20(29(30,31)32)25(36-28)22-14-23-26(44-22)27(41)39(18-3-4-18)11-12-45(23,42)43/h5-6,13-15,18H,2-4,7-12,16H2,1H3,(H2,33,40)(H,34,35,36)
InChIKeyWOEWFTCXNMFYRL-UHFFFAOYSA-N
XLogP3.53
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide (CID 168888590) is 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide is CCc1cc(N2CCN(CC(N)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1.
What is the InChIKey of 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide?
The InChIKey is WOEWFTCXNMFYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4S2/c1-2-17-13-19(38-9-7-37(8-10-38)16-24(33)40)5-6-21(17)35-28-34-15-20(29(30,31)32)25(36-28)22-14-23-26(44-22)27(41)39(18-3-4-18)11-12-45(23,42)43/h5-6,13-15,18H,2-4,7-12,16H2,1H3,(H2,33,40)(H,34,35,36).
What are the key properties of 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide?
2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide has a molecular weight of 663.75 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 168888590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).